5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C25H33NO4 — CID 163509902

IUPAC5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCCCOc1cc(CC2CCC(=O)N2Cc2ccc(C)cc2)ccc1OCCOC
InChIInChI=1S/C25H33NO4/c1-4-13-29-24-17-21(9-11-23(24)30-15-14-28-3)16-22-10-12-25(27)26(22)18-20-7-5-19(2)6-8-20/h5-9,11,17,22H,4,10,12-16,18H2,1-3H3
InChIKeyDBUXQNZVKJPDJN-UHFFFAOYSA-N
MW411.54 g/mol
LogP4.54
Rot. Bonds11

About 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 163509902) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID163509902
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCCCOc1cc(CC2CCC(=O)N2Cc2ccc(C)cc2)ccc1OCCOC
InChIInChI=1S/C25H33NO4/c1-4-13-29-24-17-21(9-11-23(24)30-15-14-28-3)16-22-10-12-25(27)26(22)18-20-7-5-19(2)6-8-20/h5-9,11,17,22H,4,10,12-16,18H2,1-3H3
InChIKeyDBUXQNZVKJPDJN-UHFFFAOYSA-N
XLogP4.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 163509902) is 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is CCCOc1cc(CC2CCC(=O)N2Cc2ccc(C)cc2)ccc1OCCOC.
What is the InChIKey of 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is DBUXQNZVKJPDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-13-29-24-17-21(9-11-23(24)30-15-14-28-3)16-22-10-12-25(27)26(22)18-20-7-5-19(2)6-8-20/h5-9,11,17,22H,4,10,12-16,18H2,1-3H3.
What are the key properties of 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 411.54 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methoxyethoxy)-3-propoxyphenyl]methyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 163509902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).