2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid

C21H17Cl2NO2 — CID 22269852

IUPAC2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccccc1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO2/c22-17-12-10-14(13-18(17)23)9-11-15-5-1-3-7-19(15)24-20-8-4-2-6-16(20)21(25)26/h1-8,10,12-13,24H,9,11H2,(H,25,26)
InChIKeyXOMRCZICQCZOFQ-UHFFFAOYSA-N
MW386.28 g/mol
LogP6.22
Rot. Bonds6

About 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid

2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid (PubChem CID 22269852) has the molecular formula C21H17Cl2NO2 and a molecular weight of 386.28 g/mol. Its IUPAC name is 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
PubChem CID22269852
Molecular FormulaC21H17Cl2NO2
Molecular Weight386.28 g/mol
Exact Mass385.06
IUPAC Name2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccccc1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO2/c22-17-12-10-14(13-18(17)23)9-11-15-5-1-3-7-19(15)24-20-8-4-2-6-16(20)21(25)26/h1-8,10,12-13,24H,9,11H2,(H,25,26)
InChIKeyXOMRCZICQCZOFQ-UHFFFAOYSA-N
XLogP6.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 56.22
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-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
2-[2-(2-hydroxyethyl)anilino]benzoic acid
CID 10956213
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
CID 22269685
2-[(2-chlorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344362
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
CID 22269735
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The IUPAC name of 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid (CID 22269852) is 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid.
What is the SMILES notation for 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The canonical SMILES for 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccccc1CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The InChIKey is XOMRCZICQCZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO2/c22-17-12-10-14(13-18(17)23)9-11-15-5-1-3-7-19(15)24-20-8-4-2-6-16(20)21(25)26/h1-8,10,12-13,24H,9,11H2,(H,25,26).
What are the key properties of 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid?
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid has a molecular weight of 386.28 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid is sourced from PubChem (CID 22269852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).