(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid

C23H26N2O4 — CID 142680485

IUPAC(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid
SMILESCOc1cccc(NC(=O)[C@@H](CC=CC=CC(=O)O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C23H26N2O4/c1-25(2)19-14-12-17(13-15-19)21(10-5-4-6-11-22(26)27)23(28)24-18-8-7-9-20(16-18)29-3/h4-9,11-16,21H,10H2,1-3H3,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKeyKULWJAQGFBSOHP-NRFANRHFSA-N
MW394.47 g/mol
LogP4.07
Rot. Bonds9

About (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid

(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid (PubChem CID 142680485) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid.

Molecular Properties

Compound Name(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid
PubChem CID142680485
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid
SMILESCOc1cccc(NC(=O)[C@@H](CC=CC=CC(=O)O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C23H26N2O4/c1-25(2)19-14-12-17(13-15-19)21(10-5-4-6-11-22(26)27)23(28)24-18-8-7-9-20(16-18)29-3/h4-9,11-16,21H,10H2,1-3H3,(H,24,28)(H,26,27)/t21-/m0/s1
InChIKeyKULWJAQGFBSOHP-NRFANRHFSA-N
XLogP4.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (7S)-8-(3,4-dimethoxyanilino)-7-[4-(dimethylamino)phenyl]-8-oxoocta-2,4-dienoate
CID 142680546
2-hydroxy-N-(3-methoxyphenyl)-2-phenylacetamide
CID 82132314
1-N-[4-(dimethylamino)phenyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050069
(2S)-2-chloro-N-(3-methoxyphenyl)propanamide
CID 6591303
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048
N'-benzyl-N-(3-methoxyphenyl)-N'-methylpropanediamide
CID 108946133
2,2-dichloro-N-(3-methoxyphenyl)acetamide
CID 5097021
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126391073
N-[4-(dimethylamino)phenyl]-3-(3-methoxyanilino)propanamide
CID 109039563
2-bromo-N-(3-methoxyphenyl)butanamide
CID 50742538

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid?
The IUPAC name of (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid (CID 142680485) is (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid.
What is the SMILES notation for (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid?
The canonical SMILES for (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid is COc1cccc(NC(=O)[C@@H](CC=CC=CC(=O)O)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid?
The InChIKey is KULWJAQGFBSOHP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-25(2)19-14-12-17(13-15-19)21(10-5-4-6-11-22(26)27)23(28)24-18-8-7-9-20(16-18)29-3/h4-9,11-16,21H,10H2,1-3H3,(H,24,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid?
(7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid has a molecular weight of 394.47 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-(dimethylamino)phenyl]-8-(3-methoxyanilino)-8-oxoocta-2,4-dienoic acid is sourced from PubChem (CID 142680485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).