2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid

C21H18ClNO2 — CID 22269851

IUPAC2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClNO2/c22-19-7-3-1-5-16(19)12-9-15-10-13-17(14-11-15)23-20-8-4-2-6-18(20)21(24)25/h1-8,10-11,13-14,23H,9,12H2,(H,24,25)
InChIKeyRVRFWXMNALMQNZ-UHFFFAOYSA-N
MW351.83 g/mol
LogP5.57
Rot. Bonds6

About 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid

2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid (PubChem CID 22269851) has the molecular formula C21H18ClNO2 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid
PubChem CID22269851
Molecular FormulaC21H18ClNO2
Molecular Weight351.83 g/mol
Exact Mass351.10
IUPAC Name2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccccc2Cl)cc1
InChIInChI=1S/C21H18ClNO2/c22-19-7-3-1-5-16(19)12-9-15-10-13-17(14-11-15)23-20-8-4-2-6-18(20)21(24)25/h1-8,10-11,13-14,23H,9,12H2,(H,24,25)
InChIKeyRVRFWXMNALMQNZ-UHFFFAOYSA-N
XLogP5.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.83
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-(2-chlorophenyl)ethyl]anilino]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 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid (CID 22269851) is 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CCc2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid?
The InChIKey is RVRFWXMNALMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO2/c22-19-7-3-1-5-16(19)12-9-15-10-13-17(14-11-15)23-20-8-4-2-6-18(20)21(24)25/h1-8,10-11,13-14,23H,9,12H2,(H,24,25).
What are the key properties of 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid?
2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid has a molecular weight of 351.83 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chlorophenyl)ethyl]anilino]benzoic acid is sourced from PubChem (CID 22269851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).