3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

C30H34ClNO6 — CID 22126695

IUPAC3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESCOc1ccc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C30H34ClNO6/c1-35-28-13-8-23(18-27(28)31)21-38-29-19-32(30(33)34)15-14-26(29)24-9-11-25(12-10-24)37-17-5-16-36-20-22-6-3-2-4-7-22/h2-4,6-13,18,26,29H,5,14-17,19-21H2,1H3,(H,33,34)
InChIKeyLNBJCWOYTFMFRW-UHFFFAOYSA-N
MW540.06 g/mol
LogP6.39
Rot. Bonds12

About 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid

3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 22126695) has the molecular formula C30H34ClNO6 and a molecular weight of 540.06 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
PubChem CID22126695
Molecular FormulaC30H34ClNO6
Molecular Weight540.06 g/mol
Exact Mass539.21
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
SMILESCOc1ccc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C30H34ClNO6/c1-35-28-13-8-23(18-27(28)31)21-38-29-19-32(30(33)34)15-14-26(29)24-9-11-25(12-10-24)37-17-5-16-36-20-22-6-3-2-4-7-22/h2-4,6-13,18,26,29H,5,14-17,19-21H2,1H3,(H,33,34)
InChIKeyLNBJCWOYTFMFRW-UHFFFAOYSA-N
XLogP6.39
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
CID 68506107
3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
CID 68504129
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid
CID 68501015
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid
CID 68500517
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid
CID 22127119
3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22127074

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid (CID 22126695) is 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is COc1ccc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3)cc2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is LNBJCWOYTFMFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO6/c1-35-28-13-8-23(18-27(28)31)21-38-29-19-32(30(33)34)15-14-26(29)24-9-11-25(12-10-24)37-17-5-16-36-20-22-6-3-2-4-7-22/h2-4,6-13,18,26,29H,5,14-17,19-21H2,1H3,(H,33,34).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid?
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 540.06 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22126695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).