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

C18H14N2O3 — CID 957163

IUPAC4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H14N2O3/c1-12-2-8-16(9-3-12)20-17(21)15(11-19)10-13-4-6-14(7-5-13)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)/b15-10+
InChIKeyCNSVEGHUKWHXQZ-XNTDXEJSSA-N
MW306.32 g/mol
LogP3.24
Rot. Bonds4

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

4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 957163) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
PubChem CID957163
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H14N2O3/c1-12-2-8-16(9-3-12)20-17(21)15(11-19)10-13-4-6-14(7-5-13)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)/b15-10+
InChIKeyCNSVEGHUKWHXQZ-XNTDXEJSSA-N
XLogP3.24
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24542247
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid (CID 957163) is 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is CNSVEGHUKWHXQZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-12-2-8-16(9-3-12)20-17(21)15(11-19)10-13-4-6-14(7-5-13)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)/b15-10+.
What are the key properties of 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 957163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).