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

C22H20ClNO2 — CID 44571161

IUPAC2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCCc2ccccc2Cl)cc1
InChIInChI=1S/C22H20ClNO2/c23-20-10-3-1-7-17(20)8-5-6-16-12-14-18(15-13-16)24-21-11-4-2-9-19(21)22(25)26/h1-4,7,9-15,24H,5-6,8H2,(H,25,26)
InChIKeyRYMUCVITANYTGM-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.96
Rot. Bonds7

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

2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid (PubChem CID 44571161) has the molecular formula C22H20ClNO2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid
PubChem CID44571161
Molecular FormulaC22H20ClNO2
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Name2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCCc2ccccc2Cl)cc1
InChIInChI=1S/C22H20ClNO2/c23-20-10-3-1-7-17(20)8-5-6-16-12-14-18(15-13-16)24-21-11-4-2-9-19(21)22(25)26/h1-4,7,9-15,24H,5-6,8H2,(H,25,26)
InChIKeyRYMUCVITANYTGM-UHFFFAOYSA-N
XLogP5.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid (CID 44571161) is 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CCCc2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid?
The InChIKey is RYMUCVITANYTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2/c23-20-10-3-1-7-17(20)8-5-6-16-12-14-18(15-13-16)24-21-11-4-2-9-19(21)22(25)26/h1-4,7,9-15,24H,5-6,8H2,(H,25,26).
What are the key properties of 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid?
2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid has a molecular weight of 365.86 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-chlorophenyl)propyl]anilino]benzoic acid is sourced from PubChem (CID 44571161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).