2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid

C21H18ClNO2 — CID 68959417

IUPAC2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCc2ccccc2)cc1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO2/c22-17-9-11-18(12-10-17)23-20-14-16(8-13-19(20)21(24)25)7-6-15-4-2-1-3-5-15/h1-5,8-14,23H,6-7H2,(H,24,25)
InChIKeyOJRZMEXOCPSLII-UHFFFAOYSA-N
MW351.83 g/mol
LogP5.57
Rot. Bonds6

About 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid

2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid (PubChem CID 68959417) has the molecular formula C21H18ClNO2 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
PubChem CID68959417
Molecular FormulaC21H18ClNO2
Molecular Weight351.83 g/mol
Exact Mass351.10
IUPAC Name2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
SMILESO=C(O)c1ccc(CCc2ccccc2)cc1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO2/c22-17-9-11-18(12-10-17)23-20-14-16(8-13-19(20)21(24)25)7-6-15-4-2-1-3-5-15/h1-5,8-14,23H,6-7H2,(H,24,25)
InChIKeyOJRZMEXOCPSLII-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

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Related Compounds

2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625
2-(2,4-dimethylanilino)-4-(2-phenylethyl)benzoic acid
CID 68957315
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
2-[(3-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67343164
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
CID 68960030
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
CID 68957993

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid?
The IUPAC name of 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid (CID 68959417) is 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid?
The canonical SMILES for 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid is O=C(O)c1ccc(CCc2ccccc2)cc1Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid?
The InChIKey is OJRZMEXOCPSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO2/c22-17-9-11-18(12-10-17)23-20-14-16(8-13-19(20)21(24)25)7-6-15-4-2-1-3-5-15/h1-5,8-14,23H,6-7H2,(H,24,25).
What are the key properties of 2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid?
2-(4-chloroanilino)-4-(2-phenylethyl)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-chloroanilino)-4-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 68959417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).