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

C23H16N2O3 — CID 124550712

IUPAC3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H16N2O3/c24-15-20(22(26)25-21-8-4-7-19(14-21)23(27)28)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-14H,(H,25,26)(H,27,28)/b20-13-
InChIKeyCVUZWFMSKSNEOX-MOSHPQCFSA-N
MW368.39 g/mol
LogP4.60
Rot. Bonds5

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

3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 124550712) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID124550712
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H16N2O3/c24-15-20(22(26)25-21-8-4-7-19(14-21)23(27)28)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-14H,(H,25,26)(H,27,28)/b20-13-
InChIKeyCVUZWFMSKSNEOX-MOSHPQCFSA-N
XLogP4.60
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.60
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-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 3921297
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550728
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid (CID 124550712) is 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is CVUZWFMSKSNEOX-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H16N2O3/c24-15-20(22(26)25-21-8-4-7-19(14-21)23(27)28)13-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-14H,(H,25,26)(H,27,28)/b20-13-.
What are the key properties of 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 124550712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).