| CAS Number | 736949-16-9 |
| Catalog Number | AG019IV9 |
| Chemical Name | 2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid |
| IUPAC Name | 2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid |
| InChI | InChI=1S/C18H18N2O3/c1-4-23-17-7-5-16(6-8-17)20-12(2)9-14(13(20)3)10-15(11-19)18(21)22/h5-10H,4H2,1-3H3,(H,21,22) |
| InChI Key | GHLHRFMRFPOJLT-UHFFFAOYSA-N |
| MDL Number | MFCD14548345 |
| Molecular Formula | C18H18N2O3 |
| Molecular Weight | 310.3471 |
| SMILES | CCOC1=CC=C(N2C(C)=C(C=C(C(O)=O)C#N)C=C2C)C=C1 |
| Synonyms | 2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid,
736949-16-9,
AC1NPOC8,
CTK6G1993,
AKOS034343861,
MCULE-7285696467,
Z44303508,
2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid,
CID5182377,
2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]prop-2-enoic Acid,
(2E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid,
|
| Complexity | 500 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 310.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 310.353g/mol |
| Monoisotopic Mass | 310.132g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 75.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number