3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid

C17H12N2O4 — CID 108753937

IUPAC3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H12N2O4/c18-10-13(8-11-4-2-1-3-5-11)16(21)19-14-9-12(17(22)23)6-7-15(14)20/h1-9,20H,(H,19,21)(H,22,23)/b13-8+
InChIKeyOWKKEUJFIADRNK-MDWZMJQESA-N
MW308.29 g/mol
LogP2.64
Rot. Bonds4

About 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid

3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid (PubChem CID 108753937) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid
PubChem CID108753937
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C17H12N2O4/c18-10-13(8-11-4-2-1-3-5-11)16(21)19-14-9-12(17(22)23)6-7-15(14)20/h1-9,20H,(H,19,21)(H,22,23)/b13-8+
InChIKeyOWKKEUJFIADRNK-MDWZMJQESA-N
XLogP2.64
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid
CID 7912157
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 958220
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid (CID 108753937) is 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid is N#C/C(=C\c1ccccc1)C(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid?
The InChIKey is OWKKEUJFIADRNK-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12N2O4/c18-10-13(8-11-4-2-1-3-5-11)16(21)19-14-9-12(17(22)23)6-7-15(14)20/h1-9,20H,(H,19,21)(H,22,23)/b13-8+.
What are the key properties of 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid?
3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 108753937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).