4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid

C25H24ClNO3 — CID 66723581

IUPAC4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H24ClNO3/c26-20-9-5-17(6-10-20)22-3-1-2-4-23(22)24(28)18-13-15-27(16-14-18)21-11-7-19(8-12-21)25(29)30/h1-12,18,24,28H,13-16H2,(H,29,30)
InChIKeyFIIHQMIEDULCLF-UHFFFAOYSA-N
MW421.92 g/mol
LogP5.66
Rot. Bonds5

About 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid (PubChem CID 66723581) has the molecular formula C25H24ClNO3 and a molecular weight of 421.92 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
PubChem CID66723581
Molecular FormulaC25H24ClNO3
Molecular Weight421.92 g/mol
Exact Mass421.14
IUPAC Name4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H24ClNO3/c26-20-9-5-17(6-10-20)22-3-1-2-4-23(22)24(28)18-13-15-27(16-14-18)21-11-7-19(8-12-21)25(29)30/h1-12,18,24,28H,13-16H2,(H,29,30)
InChIKeyFIIHQMIEDULCLF-UHFFFAOYSA-N
XLogP5.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic 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

4-[4-[(R)-hydroxy-[2-(4-methylphenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 170102385
4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329528
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-3-ethylbenzoic acid
CID 66723574
4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 58080228
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate
CID 131732793
ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
CID 86661881
(S)-[2-(4-chlorophenyl)phenyl]-cyclohexylmethanol
CID 58080086
4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329954
ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
CID 58080141
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
1-[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]phenyl]-2-[4-[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
CID 58080116
4-[4-[1-[2-(4-chlorophenyl)phenyl]-2-methylpropyl]piperazin-1-yl]benzamide
CID 170583909

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid (CID 66723581) is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
The InChIKey is FIIHQMIEDULCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3/c26-20-9-5-17(6-10-20)22-3-1-2-4-23(22)24(28)18-13-15-27(16-14-18)21-11-7-19(8-12-21)25(29)30/h1-12,18,24,28H,13-16H2,(H,29,30).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid?
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid has a molecular weight of 421.92 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 66723581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).