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

C32H44N2O5 — CID 18993475

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

5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 18993475) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

• Compound Name: 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
• PubChem CID: 18993475
• Molecular Formula: C32H44N2O5
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
• SMILES: CCC(=O)/C=C/c1cc(OC)c(OC)cc1CCN(C)CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C
• InChI: InChI=1S/C32H44N2O5/c1-9-27(35)13-11-24-19-29(37-6)30(38-7)20-25(24)15-18-34(4)17-10-16-32(22-33,23(2)3)26-12-14-28(36-5)31(21-26)39-8/h11-14,19-21,23H,9-10,15-18H2,1-8H3/b13-11+
• InChIKey: FZFDBLSCKAJEGX-ACCUITESSA-N
• XLogP: 6.09
• TPSA: 81.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?

The IUPAC name of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (CID 18993475) is 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.

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

The canonical SMILES for 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is CCC(=O)/C=C/c1cc(OC)c(OC)cc1CCN(C)CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.

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

The InChIKey is FZFDBLSCKAJEGX-ACCUITESSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-9-27(35)13-11-24-19-29(37-6)30(38-7)20-25(24)15-18-34(4)17-10-16-32(22-33,23(2)3)26-12-14-28(36-5)31(21-26)39-8/h11-14,19-21,23H,9-10,15-18H2,1-8H3/b13-11+.

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

5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 536.71 g/mol, XLogP of 6.09, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 18993475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).