| CAS Number | 1056693-13-0 |
| Catalog Number | AG007VIT(AGN-PC-0WG3LP) |
| Chemical Name | Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate |
| IUPAC Name | ethyl 2-oxo-6-[4-(N-phenylanilino)phenyl]chromene-3-carboxylate |
| InChI | InChI=1S/C30H23NO4/c1-2-34-29(32)27-20-23-19-22(15-18-28(23)35-30(27)33)21-13-16-26(17-14-21)31(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-20H,2H2,1H3 |
| InChI Key | PQYVEQOPURSPHF-UHFFFAOYSA-N |
| MDL Number | MFCD11973888 |
| Molecular Formula | C30H23NO4 |
| Molecular Weight | 461.5079 |
| SMILES | CCOC(=O)c1cc2cc(ccc2oc1=O)-c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| Synonyms | Ethyl 6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate,
1056693-13-0,
ACMC-2098hc,
CTK8A9107,
DTXSID00659815,
KS-000015BF,
ANW-15262,
MFCD11973888,
ZINC44075603,
TC-104007,
E0783,
3-Ethoxycarbonyl-6-[4-(diphenylamino)phenyl]coumarin,
Ethyl6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylate,
6-[4-(Diphenylamino)phenyl]coumarin-3-carboxylic Acid Ethyl Ester,
Ethyl 6-[4-(diphenylamino)phenyl]-2-oxo-2H-1-benzopyran-3-carboxylate,
2-Oxo-6-[4-(diphenylamino)phenyl]-2H-1-benzopyran-3-carboxylic acid ethyl ester,
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| Complexity | 740 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 461.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 461.517g/mol |
| Monoisotopic Mass | 461.163g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.2 |
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Certificate of Analysis
Lot Number