5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile

C31H42N2O6 — CID 19795308

About 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile

5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile (PubChem CID 19795308) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile.

Molecular Properties

• Compound Name: 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile
• PubChem CID: 19795308
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.30
• IUPAC Name: 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile
• SMILES: COc1ccc(C(C#N)(CC(O)CN(C)CCc2cc(OC)c(OC)cc2/C=C/C(C)=O)C(C)C)cc1OC
• InChI: InChI=1S/C31H42N2O6/c1-21(2)31(20-32,25-11-12-27(36-5)30(17-25)39-8)18-26(35)19-33(4)14-13-24-16-29(38-7)28(37-6)15-23(24)10-9-22(3)34/h9-12,15-17,21,26,35H,13-14,18-19H2,1-8H3/b10-9+
• InChIKey: HBBUWOLJBKDLIB-MDZDMXLPSA-N
• XLogP: 4.67
• TPSA: 101.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile?

The IUPAC name of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile (CID 19795308) is 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile.

What is the SMILES notation for 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile?

The canonical SMILES for 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile is COc1ccc(C(C#N)(CC(O)CN(C)CCc2cc(OC)c(OC)cc2/C=C/C(C)=O)C(C)C)cc1OC.

What is the InChIKey of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile?

The InChIKey is HBBUWOLJBKDLIB-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-21(2)31(20-32,25-11-12-27(36-5)30(17-25)39-8)18-26(35)19-33(4)14-13-24-16-29(38-7)28(37-6)15-23(24)10-9-22(3)34/h9-12,15-17,21,26,35H,13-14,18-19H2,1-8H3/b10-9+.

What are the key properties of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile?

5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile has a molecular weight of 538.69 g/mol, XLogP of 4.67, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4,5-dimethoxy-2-[(E)-3-oxobut-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 19795308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).