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

C21H17Cl2NO2 — CID 22269755

IUPAC2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H17Cl2NO2/c22-16-10-9-15(19(23)13-16)8-5-14-6-11-17(12-7-14)24-20-4-2-1-3-18(20)21(25)26/h1-4,6-7,9-13,24H,5,8H2,(H,25,26)
InChIKeyNEDNCSAKKPDWBS-UHFFFAOYSA-N
MW386.28 g/mol
LogP6.22
Rot. Bonds6

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

2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid (PubChem CID 22269755) has the molecular formula C21H17Cl2NO2 and a molecular weight of 386.28 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
PubChem CID22269755
Molecular FormulaC21H17Cl2NO2
Molecular Weight386.28 g/mol
Exact Mass385.06
IUPAC Name2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H17Cl2NO2/c22-16-10-9-15(19(23)13-16)8-5-14-6-11-17(12-7-14)24-20-4-2-1-3-18(20)21(25)26/h1-4,6-7,9-13,24H,5,8H2,(H,25,26)
InChIKeyNEDNCSAKKPDWBS-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

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-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid
CID 174453646
2-anilinobenzoic acid;4-chloro-2-iodobenzoic acid
CID 70195825
2-(4-decylanilino)benzoic acid
CID 44539112
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
2-(2-bromo-5-chloroanilino)benzoic acid
CID 81270365
2-(2-bromo-4-chloroanilino)benzoic acid
CID 81271359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid (CID 22269755) is 2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid?
The InChIKey is NEDNCSAKKPDWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO2/c22-16-10-9-15(19(23)13-16)8-5-14-6-11-17(12-7-14)24-20-4-2-1-3-18(20)21(25)26/h1-4,6-7,9-13,24H,5,8H2,(H,25,26).
What are the key properties of 2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid?
2-[4-[2-(2,4-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-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid is sourced from PubChem (CID 22269755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).