5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid

C20H18N2O4 — CID 2263065

IUPAC5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1C(=O)O
InChIInChI=1S/C20H18N2O4/c1-12-5-4-6-17(13(12)2)22-19(23)15(11-21)9-14-7-8-18(26-3)16(10-14)20(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)/b15-9-
InChIKeyYHORJBTYQXARLE-DHDCSXOGSA-N
MW350.37 g/mol
LogP3.56
Rot. Bonds5

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

5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid (PubChem CID 2263065) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid
PubChem CID2263065
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1C(=O)O
InChIInChI=1S/C20H18N2O4/c1-12-5-4-6-17(13(12)2)22-19(23)15(11-21)9-14-7-8-18(26-3)16(10-14)20(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)/b15-9-
InChIKeyYHORJBTYQXARLE-DHDCSXOGSA-N
XLogP3.56
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid (CID 2263065) is 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid is COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1C(=O)O.
What is the InChIKey of 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid?
The InChIKey is YHORJBTYQXARLE-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-5-4-6-17(13(12)2)22-19(23)15(11-21)9-14-7-8-18(26-3)16(10-14)20(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)/b15-9-.
What are the key properties of 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid?
5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid has a molecular weight of 350.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoic acid is sourced from PubChem (CID 2263065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).