4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid

C19H16N2O4 — CID 877034

IUPAC4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H16N2O4/c1-2-25-17-5-3-4-16(11-17)21-18(22)15(12-20)10-13-6-8-14(9-7-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)
InChIKeyFNMKCUMKRDGCDN-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.33
Rot. Bonds6

About 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid

4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 877034) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
PubChem CID877034
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
SMILESCCOc1cccc(NC(=O)C(C#N)=Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H16N2O4/c1-2-25-17-5-3-4-16(11-17)21-18(22)15(12-20)10-13-6-8-14(9-7-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)
InChIKeyFNMKCUMKRDGCDN-UHFFFAOYSA-N
XLogP3.33
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.33
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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Related Compounds

4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208157
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-thiophen-3-ylprop-2-enamide
CID 40553008
3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 3346041
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2208562
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024
(E)-2-cyano-N-(3-ethoxyphenyl)-3-(1-propan-2-ylpyrrol-3-yl)prop-2-enamide
CID 50853751
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid (CID 877034) is 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid is CCOc1cccc(NC(=O)C(C#N)=Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is FNMKCUMKRDGCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-25-17-5-3-4-16(11-17)21-18(22)15(12-20)10-13-6-8-14(9-7-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid?
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 877034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).