3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid

C21H23NO3 — CID 164614216

IUPAC3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-6-16-9-11-17(12-10-16)13-14-20(23)22-19-8-5-7-18(15-19)21(24)25/h5,7-15H,2-4,6H2,1H3,(H,22,23)(H,24,25)/b14-13+
InChIKeyXWCIZVNTJIEMGD-BUHFOSPRSA-N
MW337.42 g/mol
LogP4.77
Rot. Bonds8

About 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid

3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 164614216) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID164614216
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-6-16-9-11-17(12-10-16)13-14-20(23)22-19-8-5-7-18(15-19)21(24)25/h5,7-15H,2-4,6H2,1H3,(H,22,23)(H,24,25)/b14-13+
InChIKeyXWCIZVNTJIEMGD-BUHFOSPRSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
CID 53245425
4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
CID 175283842
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17197071
3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 11962227
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]hexanamide
CID 26161245
N-(3-bromophenyl)-3-(4-butoxyphenyl)prop-2-enamide
CID 5049931
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid (CID 164614216) is 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid is CCCCCc1ccc(/C=C/C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is XWCIZVNTJIEMGD-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-6-16-9-11-17(12-10-16)13-14-20(23)22-19-8-5-7-18(15-19)21(24)25/h5,7-15H,2-4,6H2,1H3,(H,22,23)(H,24,25)/b14-13+.
What are the key properties of 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 164614216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).