2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

C46H54N2O8 — CID 146460681

About 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (PubChem CID 146460681) has the molecular formula C46H54N2O8 and a molecular weight of 762.94 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
• PubChem CID: 146460681
• Molecular Formula: C46H54N2O8
• Molecular Weight: 762.94 g/mol
• Exact Mass: 762.39
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
• SMILES: CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
• InChI: InChI=1S/C27H38N2O4.C19H16O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h9-12,17-18,20H,8,13-16H2,1-7H3;2-10,15,21H,11H2,1H3
• InChIKey: GFFNRZOXEBWHEH-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 131.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.94
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (CID 146460681) is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?

The InChIKey is GFFNRZOXEBWHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4.C19H16O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h9-12,17-18,20H,8,13-16H2,1-7H3;2-10,15,21H,11H2,1H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one?

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one has a molecular weight of 762.94 g/mol, XLogP of 8.70, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one is sourced from PubChem (CID 146460681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).