1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine

C39H45NO2 — CID 70198005

IUPAC1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine
SMILESCc1cc(Cc2ccc(OCc3ccccc3)cc2-c2ccc(OCCC3CCCC3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C39H45NO2/c1-30-25-33(13-14-36(30)28-40-22-7-8-23-40)26-35-17-20-38(42-29-32-11-3-2-4-12-32)27-39(35)34-15-18-37(19-16-34)41-24-21-31-9-5-6-10-31/h2-4,11-20,25,27,31H,5-10,21-24,26,28-29H2,1H3
InChIKeyRXUNBXPBNKHAPV-UHFFFAOYSA-N
MW559.79 g/mol
LogP9.39
Rot. Bonds12

About 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine

1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine (PubChem CID 70198005) has the molecular formula C39H45NO2 and a molecular weight of 559.79 g/mol. Its IUPAC name is 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine
PubChem CID70198005
Molecular FormulaC39H45NO2
Molecular Weight559.79 g/mol
Exact Mass559.35
IUPAC Name1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine
SMILESCc1cc(Cc2ccc(OCc3ccccc3)cc2-c2ccc(OCCC3CCCC3)cc2)ccc1CN1CCCC1
InChIInChI=1S/C39H45NO2/c1-30-25-33(13-14-36(30)28-40-22-7-8-23-40)26-35-17-20-38(42-29-32-11-3-2-4-12-32)27-39(35)34-15-18-37(19-16-34)41-24-21-31-9-5-6-10-31/h2-4,11-20,25,27,31H,5-10,21-24,26,28-29H2,1H3
InChIKeyRXUNBXPBNKHAPV-UHFFFAOYSA-N
XLogP9.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine (CID 70198005) is 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine is Cc1cc(Cc2ccc(OCc3ccccc3)cc2-c2ccc(OCCC3CCCC3)cc2)ccc1CN1CCCC1.
What is the InChIKey of 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine?
The InChIKey is RXUNBXPBNKHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO2/c1-30-25-33(13-14-36(30)28-40-22-7-8-23-40)26-35-17-20-38(42-29-32-11-3-2-4-12-32)27-39(35)34-15-18-37(19-16-34)41-24-21-31-9-5-6-10-31/h2-4,11-20,25,27,31H,5-10,21-24,26,28-29H2,1H3.
What are the key properties of 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine?
1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine has a molecular weight of 559.79 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine is sourced from PubChem (CID 70198005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).