[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C26H20N2O6 — CID 39115388

About [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 39115388) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 39115388
• Molecular Formula: C26H20N2O6
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.13
• IUPAC Name: [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1ccc(/C(C#N)=C\c2cccc(OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)cc1OC
• InChI: InChI=1S/C26H20N2O6/c1-32-24-12-9-20(16-25(24)33-2)21(17-27)14-19-4-3-5-23(15-19)34-26(29)13-8-18-6-10-22(11-7-18)28(30)31/h3-16H,1-2H3/b13-8+,21-14-
• InChIKey: VKXCEWUNRNKTBN-DOJIRPKPSA-N
• XLogP: 5.29
• TPSA: 111.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 39115388) is [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1ccc(/C(C#N)=C\c2cccc(OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)cc1OC.

What is the InChIKey of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is VKXCEWUNRNKTBN-DOJIRPKPSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-32-24-12-9-20(16-25(24)33-2)21(17-27)14-19-4-3-5-23(15-19)34-26(29)13-8-18-6-10-22(11-7-18)28(30)31/h3-16H,1-2H3/b13-8+,21-14-.

What are the key properties of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 456.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 39115388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).