2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid

C13H16ClNO3 — CID 55153382

IUPAC2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
SMILESCN1CCC(Oc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C13H16ClNO3/c1-15-6-4-9(5-7-15)18-10-2-3-11(13(16)17)12(14)8-10/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyLVCLBDMUKPPQBE-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.51
Rot. Bonds3

About 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid

2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid (PubChem CID 55153382) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
PubChem CID55153382
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
SMILESCN1CCC(Oc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C13H16ClNO3/c1-15-6-4-9(5-7-15)18-10-2-3-11(13(16)17)12(14)8-10/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyLVCLBDMUKPPQBE-UHFFFAOYSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 55154725
2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid
CID 167339643
bis[4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 56983177
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
methyl 2-amino-5-(1-methylpiperidin-4-yl)oxybenzoate
CID 61307094
2-chloro-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoic acid
CID 106500672
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
1-[4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopentane-1-carboxylic acid
CID 117488545
4-(4-chloro-3-hydroxyphenoxy)piperidine-1-carboxylic acid
CID 135387758
2-(1-methylazepan-4-yl)oxybenzoic acid
CID 117053972
3,5-dichloro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 171152518
2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
CID 68532853

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid?
The IUPAC name of 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid (CID 55153382) is 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid?
The canonical SMILES for 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid is CN1CCC(Oc2ccc(C(=O)O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid?
The InChIKey is LVCLBDMUKPPQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-15-6-4-9(5-7-15)18-10-2-3-11(13(16)17)12(14)8-10/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid?
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 55153382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).