3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid

C32H33NO6 — CID 22127119

IUPAC3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OCCOCc3ccccc3)cc2)C(OCc2cc(O)c3ccccc3c2)C1
InChIInChI=1S/C32H33NO6/c34-30-19-24(18-26-8-4-5-9-28(26)30)22-39-31-20-33(32(35)36)15-14-29(31)25-10-12-27(13-11-25)38-17-16-37-21-23-6-2-1-3-7-23/h1-13,18-19,29,31,34H,14-17,20-22H2,(H,35,36)
InChIKeyVELNHVMQQHCIGS-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.19
Rot. Bonds10

About 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid

3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 22127119) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid
PubChem CID22127119
Molecular FormulaC32H33NO6
Molecular Weight527.62 g/mol
Exact Mass527.23
IUPAC Name3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(OCCOCc3ccccc3)cc2)C(OCc2cc(O)c3ccccc3c2)C1
InChIInChI=1S/C32H33NO6/c34-30-19-24(18-26-8-4-5-9-28(26)30)22-39-31-20-33(32(35)36)15-14-29(31)25-10-12-27(13-11-25)38-17-16-37-21-23-6-2-1-3-7-23/h1-13,18-19,29,31,34H,14-17,20-22H2,(H,35,36)
InChIKeyVELNHVMQQHCIGS-UHFFFAOYSA-N
XLogP6.19
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-ol
CID 22127202
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
4-[3-(hydroxymethyl)phenyl]-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22128922
4-[4-[2-(pyridin-3-ylmethoxy)ethoxy]phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128786
4-(3-methoxycarbonylphenyl)-3-[(4-phenylmethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22128162
4-(4-fluorophenyl)-3-[[4-(pyridin-4-ylmethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid
CID 22126836

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid (CID 22127119) is 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(OCCOCc3ccccc3)cc2)C(OCc2cc(O)c3ccccc3c2)C1.
What is the InChIKey of 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is VELNHVMQQHCIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6/c34-30-19-24(18-26-8-4-5-9-28(26)30)22-39-31-20-33(32(35)36)15-14-29(31)25-10-12-27(13-11-25)38-17-16-37-21-23-6-2-1-3-7-23/h1-13,18-19,29,31,34H,14-17,20-22H2,(H,35,36).
What are the key properties of 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid?
3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 527.62 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22127119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).