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

C21H22ClNO3 — CID 6438389

IUPAC4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C21H22ClNO3/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(24)23-19-14-17(22)11-12-18(19)21(25)26/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b13-10+
InChIKeyMDVFITMPFHDRBZ-JLHYYAGUSA-N
MW371.86 g/mol
LogP5.42
Rot. Bonds8

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

4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 6438389) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID6438389
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C21H22ClNO3/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(24)23-19-14-17(22)11-12-18(19)21(25)26/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b13-10+
InChIKeyMDVFITMPFHDRBZ-JLHYYAGUSA-N
XLogP5.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.42
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 4-chloro-2-[[(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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid (CID 6438389) is 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid is CCCCCc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1.
What is the InChIKey of 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is MDVFITMPFHDRBZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(24)23-19-14-17(22)11-12-18(19)21(25)26/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b13-10+.
What are the key properties of 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid?
4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 371.86 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 6438389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).