(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

C28H28N2O8 — CID 135359904

About (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 135359904) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• PubChem CID: 135359904
• Molecular Formula: C28H28N2O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.18
• IUPAC Name: (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/c2ccccc2NC(=O)/C=C/c2cc(OC)c(OC)c([N+](=O)[O-])c2)cc(OC)c1OC
• InChI: InChI=1S/C28H28N2O8/c1-34-23-15-18(14-22(30(32)33)27(23)37-4)11-13-26(31)29-21-9-7-6-8-20(21)12-10-19-16-24(35-2)28(38-5)25(17-19)36-3/h6-17H,1-5H3,(H,29,31)/b12-10+,13-11+
• InChIKey: BMMGMLOKKHCZCL-DCIPZJNNSA-N
• XLogP: 5.46
• TPSA: 118.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 135359904) is (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1cc(/C=C/c2ccccc2NC(=O)/C=C/c2cc(OC)c(OC)c([N+](=O)[O-])c2)cc(OC)c1OC.

What is the InChIKey of (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The InChIKey is BMMGMLOKKHCZCL-DCIPZJNNSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-34-23-15-18(14-22(30(32)33)27(23)37-4)11-13-26(31)29-21-9-7-6-8-20(21)12-10-19-16-24(35-2)28(38-5)25(17-19)36-3/h6-17H,1-5H3,(H,29,31)/b12-10+,13-11+.

What are the key properties of (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 520.54 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135359904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).