3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid

C18H14N2O3 — CID 3488338

IUPAC3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H14N2O3/c1-12-5-7-13(8-6-12)9-15(11-19)17(21)20-16-4-2-3-14(10-16)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)
InChIKeyKCTKKAVRTDYJCA-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.24
Rot. Bonds4

About 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid

3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 3488338) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID3488338
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H14N2O3/c1-12-5-7-13(8-6-12)9-15(11-19)17(21)20-16-4-2-3-14(10-16)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)
InChIKeyKCTKKAVRTDYJCA-UHFFFAOYSA-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

3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 3921297
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304
3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550728
(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-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid (CID 3488338) is 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid is Cc1ccc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is KCTKKAVRTDYJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-12-5-7-13(8-6-12)9-15(11-19)17(21)20-16-4-2-3-14(10-16)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]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 3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 3488338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).