| CAS Number | 78641-40-4 |
| Catalog Number | AG00G80X(AGN-PC-0UDMCC) |
| Chemical Name | 1-[(4-Methoxyphenyl)methyl] 2-(4-hydroxyphenyl)propanedioate |
| EC Number | 278-959-1 |
| IUPAC Name | 2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid |
| InChI | InChI=1S/C17H16O6/c1-22-14-8-2-11(3-9-14)10-23-17(21)15(16(19)20)12-4-6-13(18)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20) |
| InChI Key | JHALLYTYXLWETG-UHFFFAOYSA-N |
| MDL Number | MFCD19440758 |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.3053 |
| SMILES | COc1ccc(cc1)COC(=O)C(c2ccc(cc2)O)C(=O)O |
| Synonyms | 78641-40-4,
2-(4-Hydroxyphenyl)-3-((4-methoxybenzyl)oxy)-3-oxopropanoic acid,
2-(4-Hydroxyphenyl)-3-((4-methoxybenzyl)-oxy)-3-oxopropanoic acid,
((4-Methoxyphenyl)methyl) hydrogen (4-hydroxyphenyl)malonate,
[(4-methoxyphenyl)methyl] hydrogen (4-hydroxyphenyl)malonate,
EINECS 278-959-1,
2315AC,
2-(4-Hydroxyphenyl)propanedioic acid 1-[(4-methoxyphenyl)methyl] ester,
AKOS015891325,
AN-36663,
AX8225006,
I01-9771,
[(4-Methoxyphenyl)methyl]hydrogen(4-hydroxyphenyl)malonate,
2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxo-propanoic acid,
2-(4-hydroxyphenyl)propanedioic acid 1-[(4-methoxyphenyl)methyl]ester,
2-(4-Hydroxyphenyl)propanedioic acid hydrogen 1-(4-methoxyphenylmethyl) ester,
[ methyl]hydrogen malonate,
C17H16O6,
C17-H16-O6,
2-(4-Hydroxyphenyl)-3-((4-methoxybenzyl)oxy)-3-oxopropanoicacid,
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| Complexity | 394 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 316.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 316.309g/mol |
| Monoisotopic Mass | 316.095g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 93.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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