2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate

C31H31NO5 — CID 22127458

IUPAC2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate
SMILESO=C(OCCOc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H31NO5/c33-27-11-7-25(8-12-27)31(34)36-18-17-35-28-13-9-24(10-14-28)29-15-16-32-20-30(29)37-21-22-5-6-23-3-1-2-4-26(23)19-22/h1-14,19,29-30,32-33H,15-18,20-21H2
InChIKeyAPOCESIRFBHJFQ-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.44
Rot. Bonds9

About 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate

2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate (PubChem CID 22127458) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate
PubChem CID22127458
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Name2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate
SMILESO=C(OCCOc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H31NO5/c33-27-11-7-25(8-12-27)31(34)36-18-17-35-28-13-9-24(10-14-28)29-15-16-32-20-30(29)37-21-22-5-6-23-3-1-2-4-26(23)19-22/h1-14,19,29-30,32-33H,15-18,20-21H2
InChIKeyAPOCESIRFBHJFQ-UHFFFAOYSA-N
XLogP5.44
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]prop-2-enyl] benzoate
CID 22127492
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
CID 100967460
4-[4-[3-(4-methylphenoxy)propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 140989345
3-(naphthalen-2-ylmethoxy)-4-[4-[2-(piperidin-4-ylmethoxy)ethoxy]phenyl]piperidine
CID 139787520
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine
CID 22128244
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetic acid
CID 22127042
4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22127509
[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]methyl 3,5-dimethoxybenzoate;hydrochloride
CID 22128540
7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22126300
6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22128155
4-[2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethoxymethyl]pyridine
CID 22128809

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate?
The IUPAC name of 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate (CID 22127458) is 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate.
What is the SMILES notation for 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate?
The canonical SMILES for 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate is O=C(OCCOc1ccc(C2CCNCC2OCc2ccc3ccccc3c2)cc1)c1ccc(O)cc1.
What is the InChIKey of 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate?
The InChIKey is APOCESIRFBHJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5/c33-27-11-7-25(8-12-27)31(34)36-18-17-35-28-13-9-24(10-14-28)29-15-16-32-20-30(29)37-21-22-5-6-23-3-1-2-4-26(23)19-22/h1-14,19,29-30,32-33H,15-18,20-21H2.
What are the key properties of 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate?
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate has a molecular weight of 497.59 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate is sourced from PubChem (CID 22127458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).