5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide

C34H42N2O8 — CID 73448077

About 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide

5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide (PubChem CID 73448077) has the molecular formula C34H42N2O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide
• PubChem CID: 73448077
• Molecular Formula: C34H42N2O8
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.29
• IUPAC Name: 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide
• SMILES: COc1cc(C=CC=CC(=O)NC2CCCCC2NC(=O)C=CC=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
• InChI: InChI=1S/C34H42N2O8/c1-39-27-19-23(20-28(40-2)33(27)43-5)13-7-11-17-31(37)35-25-15-9-10-16-26(25)36-32(38)18-12-8-14-24-21-29(41-3)34(44-6)30(22-24)42-4/h7-8,11-14,17-22,25-26H,9-10,15-16H2,1-6H3,(H,35,37)(H,36,38)
• InChIKey: QDJAVDFLAOLYDT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide?

The IUPAC name of 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide (CID 73448077) is 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide.

What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide?

The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide is COc1cc(C=CC=CC(=O)NC2CCCCC2NC(=O)C=CC=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.

What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide?

The InChIKey is QDJAVDFLAOLYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O8/c1-39-27-19-23(20-28(40-2)33(27)43-5)13-7-11-17-31(37)35-25-15-9-10-16-26(25)36-32(38)18-12-8-14-24-21-29(41-3)34(44-6)30(22-24)42-4/h7-8,11-14,17-22,25-26H,9-10,15-16H2,1-6H3,(H,35,37)(H,36,38).

What are the key properties of 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide?

5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide has a molecular weight of 606.72 g/mol, XLogP of 5.12, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide is sourced from PubChem (CID 73448077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).