1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine

C31H33NO2 — CID 10433978

IUPAC1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(C(c2ccc(OCCN3CCCC3)cc2C)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H33NO2/c1-23-22-27(34-21-20-32-18-5-6-19-32)16-17-28(23)31(25-12-14-26(33-2)15-13-25)30-11-7-9-24-8-3-4-10-29(24)30/h3-4,7-17,22,31H,5-6,18-21H2,1-2H3
InChIKeyXUOPPNGKHYXEEF-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.81
Rot. Bonds8

About 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine

1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine (PubChem CID 10433978) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine
PubChem CID10433978
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(C(c2ccc(OCCN3CCCC3)cc2C)c2cccc3ccccc23)cc1
InChIInChI=1S/C31H33NO2/c1-23-22-27(34-21-20-32-18-5-6-19-32)16-17-28(23)31(25-12-14-26(33-2)15-13-25)30-11-7-9-24-8-3-4-10-29(24)30/h3-4,7-17,22,31H,5-6,18-21H2,1-2H3
InChIKeyXUOPPNGKHYXEEF-UHFFFAOYSA-N
XLogP6.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]phenoxy]ethyl]pyrrolidine
CID 25107721
1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine
CID 3011974
1-[(4-methoxyphenyl)-phenylmethyl]naphthalene
CID 19697043
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane
CID 71503020
1-[2-[4-[(S)-(1-benzylpyrrol-2-yl)-(4-methoxyphenyl)methyl]phenoxy]ethyl]azepane
CID 129388947
1-[2-[3-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]-4-methylphenoxy]ethyl]piperidine
CID 67634644
1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
CID 869541
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine
CID 3386987
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
(1R)-1-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanol
CID 78934419

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine (CID 10433978) is 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine is COc1ccc(C(c2ccc(OCCN3CCCC3)cc2C)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine?
The InChIKey is XUOPPNGKHYXEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO2/c1-23-22-27(34-21-20-32-18-5-6-19-32)16-17-28(23)31(25-12-14-26(33-2)15-13-25)30-11-7-9-24-8-3-4-10-29(24)30/h3-4,7-17,22,31H,5-6,18-21H2,1-2H3.
What are the key properties of 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine?
1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine has a molecular weight of 451.61 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-methoxyphenyl)-naphthalen-1-ylmethyl]-3-methylphenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 10433978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).