5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate

C20H17N2O4- — CID 2261855

IUPAC5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1C(=O)[O-]
InChIInChI=1S/C20H18N2O4/c1-12-4-6-17(13(2)8-12)22-19(23)15(11-21)9-14-5-7-18(26-3)16(10-14)20(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)/p-1/b15-9-
InChIKeyGCAGWRYMOIWQCK-DHDCSXOGSA-M
MW349.37 g/mol
LogP2.22
Rot. Bonds5

About 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate

5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate (PubChem CID 2261855) has the molecular formula C20H17N2O4- and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Name5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
PubChem CID2261855
Molecular FormulaC20H17N2O4-
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1C(=O)[O-]
InChIInChI=1S/C20H18N2O4/c1-12-4-6-17(13(2)8-12)22-19(23)15(11-21)9-14-5-7-18(26-3)16(10-14)20(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)/p-1/b15-9-
InChIKeyGCAGWRYMOIWQCK-DHDCSXOGSA-M
XLogP2.22
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016979
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126054711
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4245723
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 6957260
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582706

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate?
The IUPAC name of 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate (CID 2261855) is 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate?
The canonical SMILES for 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate is COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1C(=O)[O-].
What is the InChIKey of 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate?
The InChIKey is GCAGWRYMOIWQCK-DHDCSXOGSA-M. The full InChI is InChI=1S/C20H18N2O4/c1-12-4-6-17(13(2)8-12)22-19(23)15(11-21)9-14-5-7-18(26-3)16(10-14)20(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)/p-1/b15-9-.
What are the key properties of 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate?
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate has a molecular weight of 349.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 2261855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).