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

C22H19Cl2NO2 — CID 10111576

IUPAC2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H19Cl2NO2/c23-19-13-10-16(14-20(19)24)5-3-4-15-8-11-17(12-9-15)25-21-7-2-1-6-18(21)22(26)27/h1-2,6-14,25H,3-5H2,(H,26,27)
InChIKeyOHGGDIMGQRRMAX-UHFFFAOYSA-N
MW400.31 g/mol
LogP6.61
Rot. Bonds7

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

2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid (PubChem CID 10111576) has the molecular formula C22H19Cl2NO2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid
PubChem CID10111576
Molecular FormulaC22H19Cl2NO2
Molecular Weight400.31 g/mol
Exact Mass399.08
IUPAC Name2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H19Cl2NO2/c23-19-13-10-16(14-20(19)24)5-3-4-15-8-11-17(12-9-15)25-21-7-2-1-6-18(21)22(26)27/h1-2,6-14,25H,3-5H2,(H,26,27)
InChIKeyOHGGDIMGQRRMAX-UHFFFAOYSA-N
XLogP6.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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PD-118057
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2-(4-Chloroanilino)benzoic acid
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2-(2,4-Dichlorobenzamido)-5-methylbenzoic acid
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2-((2,3-Dichlorophenyl)amino)benzoic acid
CID 71194
2-((4-Chlorobenzyl)amino)benzoic acid
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4-Chloro-2-(phenylamino)benzoic acid
CID 615334
2-[(2-Phenylphenyl)amino]benzoic acid
CID 12166386
2-[(3-Chloranyl-2-phenyl-phenyl)amino]benzoic acid
CID 146019236
2-({3-[(3-Chlorobenzoyl)amino]benzoyl}amino)benzoic acid
CID 1217038

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid (CID 10111576) is 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid?
The InChIKey is OHGGDIMGQRRMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO2/c23-19-13-10-16(14-20(19)24)5-3-4-15-8-11-17(12-9-15)25-21-7-2-1-6-18(21)22(26)27/h1-2,6-14,25H,3-5H2,(H,26,27).
What are the key properties of 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid?
2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid has a molecular weight of 400.31 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dichlorophenyl)propyl]anilino]benzoic acid is sourced from PubChem (CID 10111576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).