2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid

C24H23Cl2NO2 — CID 22269764

IUPAC2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCCCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H23Cl2NO2/c25-21-15-12-18(16-22(21)26)7-3-1-2-6-17-10-13-19(14-11-17)27-23-9-5-4-8-20(23)24(28)29/h4-5,8-16,27H,1-3,6-7H2,(H,28,29)
InChIKeyOBWXNBGLQPAZQT-UHFFFAOYSA-N
MW428.36 g/mol
LogP7.39
Rot. Bonds9

About 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid

2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid (PubChem CID 22269764) has the molecular formula C24H23Cl2NO2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
PubChem CID22269764
Molecular FormulaC24H23Cl2NO2
Molecular Weight428.36 g/mol
Exact Mass427.11
IUPAC Name2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCCCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H23Cl2NO2/c25-21-15-12-18(16-22(21)26)7-3-1-2-6-17-10-13-19(14-11-17)27-23-9-5-4-8-20(23)24(28)29/h4-5,8-16,27H,1-3,6-7H2,(H,28,29)
InChIKeyOBWXNBGLQPAZQT-UHFFFAOYSA-N
XLogP7.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
2-(4-decylanilino)benzoic acid
CID 44539112
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]-5-methoxybenzoic acid
CID 22269685
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-(3-butylanilino)benzoic acid
CID 86186147
1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
2-anilinobenzoic acid;N-phenylaniline
CID 68732454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid (CID 22269764) is 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CCCCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid?
The InChIKey is OBWXNBGLQPAZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO2/c25-21-15-12-18(16-22(21)26)7-3-1-2-6-17-10-13-19(14-11-17)27-23-9-5-4-8-20(23)24(28)29/h4-5,8-16,27H,1-3,6-7H2,(H,28,29).
What are the key properties of 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid?
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid has a molecular weight of 428.36 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid is sourced from PubChem (CID 22269764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).