2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

C31H28ClNO5 — CID 22126347

IUPAC2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESO=C(OCc1ccc(C2C(OCc3ccc4ccccc4c3)CCCN2C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C31H28ClNO5/c32-27-9-4-3-8-26(27)30(34)38-19-21-11-15-24(16-12-21)29-28(10-5-17-33(29)31(35)36)37-20-22-13-14-23-6-1-2-7-25(23)18-22/h1-4,6-9,11-16,18,28-29H,5,10,17,19-20H2,(H,35,36)
InChIKeyRLECHDOPZAHWOS-UHFFFAOYSA-N
MW530.02 g/mol
LogP7.25
Rot. Bonds7

About 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (PubChem CID 22126347) has the molecular formula C31H28ClNO5 and a molecular weight of 530.02 g/mol. Its IUPAC name is 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
PubChem CID22126347
Molecular FormulaC31H28ClNO5
Molecular Weight530.02 g/mol
Exact Mass529.17
IUPAC Name2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESO=C(OCc1ccc(C2C(OCc3ccc4ccccc4c3)CCCN2C(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C31H28ClNO5/c32-27-9-4-3-8-26(27)30(34)38-19-21-11-15-24(16-12-21)29-28(10-5-17-33(29)31(35)36)37-20-22-13-14-23-6-1-2-7-25(23)18-22/h1-4,6-9,11-16,18,28-29H,5,10,17,19-20H2,(H,35,36)
InChIKeyRLECHDOPZAHWOS-UHFFFAOYSA-N
XLogP7.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3S)-2-(4-methoxyphenyl)-3-phenylmethoxypiperidin-1-yl]ethanone
CID 102574971
[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methyl 3,5-dimethoxybenzoate;hydrochloride
CID 22128540
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetic acid
CID 22127042
2-(naphthalen-2-ylmethoxycarbonyl)benzoate
CID 71333612
4-cyclohexyl-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22126246
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
[(E)-3-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]prop-2-enyl] benzoate
CID 22127492
5-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]pentanoic acid
CID 174421641
[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methyl N-pyridin-2-ylcarbamate
CID 22128785
methyl 3-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzoate
CID 54453046
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
CID 19379336
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The IUPAC name of 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (CID 22126347) is 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is O=C(OCc1ccc(C2C(OCc3ccc4ccccc4c3)CCCN2C(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The InChIKey is RLECHDOPZAHWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO5/c32-27-9-4-3-8-26(27)30(34)38-19-21-11-15-24(16-12-21)29-28(10-5-17-33(29)31(35)36)37-20-22-13-14-23-6-1-2-7-25(23)18-22/h1-4,6-9,11-16,18,28-29H,5,10,17,19-20H2,(H,35,36).
What are the key properties of 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid has a molecular weight of 530.02 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorobenzoyl)oxymethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 22126347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).