3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one

C28H26ClNO4 — CID 10140398

About 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one

3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one (PubChem CID 10140398) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one
• PubChem CID: 10140398
• Molecular Formula: C28H26ClNO4
• Molecular Weight: 475.97 g/mol
• Exact Mass: 475.16
• IUPAC Name: 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one
• SMILES: CN1CCCC1CCOc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)oc3cc(O)ccc23)cc1
• InChI: InChI=1S/C28H26ClNO4/c1-30-15-2-3-21(30)14-16-33-23-11-6-18(7-12-23)26-24-13-10-22(31)17-25(24)34-28(32)27(26)19-4-8-20(29)9-5-19/h4-13,17,21,31H,2-3,14-16H2,1H3
• InChIKey: GUFYHGPNYOBLAR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.97
LogP ≤ 5	6.35
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 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one?

The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one (CID 10140398) is 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one.

What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one?

The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one is CN1CCCC1CCOc1ccc(-c2c(-c3ccc(Cl)cc3)c(=O)oc3cc(O)ccc23)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one?

The InChIKey is GUFYHGPNYOBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4/c1-30-15-2-3-21(30)14-16-33-23-11-6-18(7-12-23)26-24-13-10-22(31)17-25(24)34-28(32)27(26)19-4-8-20(29)9-5-19/h4-13,17,21,31H,2-3,14-16H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one?

3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one has a molecular weight of 475.97 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one is sourced from PubChem (CID 10140398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).