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

C20H21Cl2NO3 — CID 136550473

IUPAC2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1Cl
InChIInChI=1S/C20H21Cl2NO3/c21-16-4-2-14(3-5-16)19(24)15-7-9-23(10-8-15)12-13-1-6-17(20(25)26)18(22)11-13/h1-6,11,15,19,24H,7-10,12H2,(H,25,26)
InChIKeyNHLQMGHEUYCUBY-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.64
Rot. Bonds5

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

2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 136550473) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID136550473
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1Cl
InChIInChI=1S/C20H21Cl2NO3/c21-16-4-2-14(3-5-16)19(24)15-7-9-23(10-8-15)12-13-1-6-17(20(25)26)18(22)11-13/h1-6,11,15,19,24H,7-10,12H2,(H,25,26)
InChIKeyNHLQMGHEUYCUBY-UHFFFAOYSA-N
XLogP4.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550477
4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzaldehyde
CID 134101088
2-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]acetic acid
CID 119135422
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetic acid
CID 83983228
2-chloro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550465
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid
CID 83983234
4-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 33349056
(4-amino-3-fluorophenyl)-(1-benzylpiperidin-4-yl)methanol
CID 123901563
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
N-benzhydryl-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45016872

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid (CID 136550473) is 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(C(O)c3ccc(Cl)cc3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NHLQMGHEUYCUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c21-16-4-2-14(3-5-16)19(24)15-7-9-23(10-8-15)12-13-1-6-17(20(25)26)18(22)11-13/h1-6,11,15,19,24H,7-10,12H2,(H,25,26).
What are the key properties of 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid?
2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 394.30 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136550473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).