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

C20H22ClNO3 — CID 136550477

IUPAC2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClNO3/c21-17-7-5-14(6-8-17)19(23)15-9-11-22(12-10-15)13-16-3-1-2-4-18(16)20(24)25/h1-8,15,19,23H,9-13H2,(H,24,25)
InChIKeyOHMCZWCFMXLGHS-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.98
Rot. Bonds5

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

2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 136550477) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID136550477
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClNO3/c21-17-7-5-14(6-8-17)19(23)15-9-11-22(12-10-15)13-16-3-1-2-4-18(16)20(24)25/h1-8,15,19,23H,9-13H2,(H,24,25)
InChIKeyOHMCZWCFMXLGHS-UHFFFAOYSA-N
XLogP3.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550465
2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550473
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
CID 119135422
2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
CID 77097741
4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
CID 134101088
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-phenylmethanol
CID 134056053
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119321789
3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoic acid
CID 119134519
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
N-(4-chlorophenyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 110884355
[2-(azetidin-1-ylmethyl)phenyl]-(4-chlorophenyl)methanone
CID 24725308

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid (CID 136550477) is 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC(C(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is OHMCZWCFMXLGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c21-17-7-5-14(6-8-17)19(23)15-9-11-22(12-10-15)13-16-3-1-2-4-18(16)20(24)25/h1-8,15,19,23H,9-13H2,(H,24,25).
What are the key properties of 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 359.85 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136550477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).