2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid

C22H20ClNO2 — CID 22269838

IUPAC2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
SMILESCc1ccc(CCc2ccc(Nc3ccccc3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C22H20ClNO2/c1-15-6-7-17(14-20(15)23)9-8-16-10-12-18(13-11-16)24-21-5-3-2-4-19(21)22(25)26/h2-7,10-14,24H,8-9H2,1H3,(H,25,26)
InChIKeyNGHBEPLUGPVSRA-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.88
Rot. Bonds6

About 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid

2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid (PubChem CID 22269838) has the molecular formula C22H20ClNO2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
PubChem CID22269838
Molecular FormulaC22H20ClNO2
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Name2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
SMILESCc1ccc(CCc2ccc(Nc3ccccc3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C22H20ClNO2/c1-15-6-7-17(14-20(15)23)9-8-16-10-12-18(13-11-16)24-21-5-3-2-4-19(21)22(25)26/h2-7,10-14,24H,8-9H2,1H3,(H,25,26)
InChIKeyNGHBEPLUGPVSRA-UHFFFAOYSA-N
XLogP5.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
3-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269699
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
2-(4-decylanilino)benzoic acid
CID 44539112
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
CID 22269685
2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid
CID 174453646

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid (CID 22269838) is 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid is Cc1ccc(CCc2ccc(Nc3ccccc3C(=O)O)cc2)cc1Cl.
What is the InChIKey of 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid?
The InChIKey is NGHBEPLUGPVSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2/c1-15-6-7-17(14-20(15)23)9-8-16-10-12-18(13-11-16)24-21-5-3-2-4-19(21)22(25)26/h2-7,10-14,24H,8-9H2,1H3,(H,25,26).
What are the key properties of 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid?
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid has a molecular weight of 365.86 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid is sourced from PubChem (CID 22269838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).