(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

C30H32N2O10 — CID 135359916

About (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 135359916) has the molecular formula C30H32N2O10 and a molecular weight of 580.59 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• PubChem CID: 135359916
• Molecular Formula: C30H32N2O10
• Molecular Weight: 580.59 g/mol
• Exact Mass: 580.21
• IUPAC Name: (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
• SMILES: COc1cc(C=Cc2ccc(OC)c(OC)c2NC(=O)/C=C/c2cc(OC)c(OC)c([N+](=O)[O-])c2)cc(OC)c1OC
• InChI: InChI=1S/C30H32N2O10/c1-36-22-12-11-20(10-8-19-16-24(38-3)29(41-6)25(17-19)39-4)27(30(22)42-7)31-26(33)13-9-18-14-21(32(34)35)28(40-5)23(15-18)37-2/h8-17H,1-7H3,(H,31,33)/b10-8?,13-9+
• InChIKey: GMEBBXGYIOANDF-CRMCATFDSA-N
• XLogP: 5.48
• TPSA: 136.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 135359916) is (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1cc(C=Cc2ccc(OC)c(OC)c2NC(=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-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

The InChIKey is GMEBBXGYIOANDF-CRMCATFDSA-N. The full InChI is InChI=1S/C30H32N2O10/c1-36-22-12-11-20(10-8-19-16-24(38-3)29(41-6)25(17-19)39-4)27(30(22)42-7)31-26(33)13-9-18-14-21(32(34)35)28(40-5)23(15-18)37-2/h8-17H,1-7H3,(H,31,33)/b10-8?,13-9+.

What are the key properties of (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?

(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 580.59 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2,3-dimethoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 135359916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).