5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid

C23H20Cl2O3 — CID 151214725

IUPAC5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid
SMILESCC(CC(c1ccc(Cl)cc1)c1ccc(O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2O3/c1-14(15-2-7-18(24)8-3-15)12-20(16-4-9-19(25)10-5-16)17-6-11-22(26)21(13-17)23(27)28/h2-11,13-14,20,26H,12H2,1H3,(H,27,28)
InChIKeyNKZXRSRTPDNPIC-UHFFFAOYSA-N
MW415.32 g/mol
LogP6.72
Rot. Bonds6

About 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid

5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid (PubChem CID 151214725) has the molecular formula C23H20Cl2O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid
PubChem CID151214725
Molecular FormulaC23H20Cl2O3
Molecular Weight415.32 g/mol
Exact Mass414.08
IUPAC Name5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid
SMILESCC(CC(c1ccc(Cl)cc1)c1ccc(O)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2O3/c1-14(15-2-7-18(24)8-3-15)12-20(16-4-9-19(25)10-5-16)17-6-11-22(26)21(13-17)23(27)28/h2-11,13-14,20,26H,12H2,1H3,(H,27,28)
InChIKeyNKZXRSRTPDNPIC-UHFFFAOYSA-N
XLogP6.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950
2-hydroxy-5-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276012
2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
CID 139749479
5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495
2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
5-[1-(2,5-dihydroxyphenyl)ethyl]-2-hydroxybenzoic acid
CID 90285728
2-hydroxy-5-[tris(4-propan-2-ylphenyl)methyl]benzoic acid
CID 139751321
5-[3-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-1-phenylbutyl]-2-hydroxybenzoic acid
CID 139749472

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid (CID 151214725) is 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid is CC(CC(c1ccc(Cl)cc1)c1ccc(O)c(C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid?
The InChIKey is NKZXRSRTPDNPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2O3/c1-14(15-2-7-18(24)8-3-15)12-20(16-4-9-19(25)10-5-16)17-6-11-22(26)21(13-17)23(27)28/h2-11,13-14,20,26H,12H2,1H3,(H,27,28).
What are the key properties of 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid?
5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid has a molecular weight of 415.32 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 151214725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).