6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one

C34H37NO4 — CID 58913109

About 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one

6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one (PubChem CID 58913109) has the molecular formula C34H37NO4 and a molecular weight of 523.67 g/mol. Its IUPAC name is 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

• Compound Name: 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one
• PubChem CID: 58913109
• Molecular Formula: C34H37NO4
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.27
• IUPAC Name: 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one
• SMILES: Cc1ccccc1-c1c(Cc2ccc(OCCN3CCCC3)cc2)c2cc(C3CCCC3)c(O)cc2oc1=O
• InChI: InChI=1S/C34H37NO4/c1-23-8-2-5-11-27(23)33-30(20-24-12-14-26(15-13-24)38-19-18-35-16-6-7-17-35)29-21-28(25-9-3-4-10-25)31(36)22-32(29)39-34(33)37/h2,5,8,11-15,21-22,25,36H,3-4,6-7,9-10,16-20H2,1H3
• InChIKey: WJOONIWLPXFJIE-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

The IUPAC name of 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one (CID 58913109) is 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one.

What is the SMILES notation for 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

The canonical SMILES for 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one is Cc1ccccc1-c1c(Cc2ccc(OCCN3CCCC3)cc2)c2cc(C3CCCC3)c(O)cc2oc1=O.

What is the InChIKey of 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

The InChIKey is WJOONIWLPXFJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO4/c1-23-8-2-5-11-27(23)33-30(20-24-12-14-26(15-13-24)38-19-18-35-16-6-7-17-35)29-21-28(25-9-3-4-10-25)31(36)22-32(29)39-34(33)37/h2,5,8,11-15,21-22,25,36H,3-4,6-7,9-10,16-20H2,1H3.

What are the key properties of 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one?

6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one has a molecular weight of 523.67 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-7-hydroxy-3-(2-methylphenyl)-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 58913109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).