3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid

C35H36N2O10 — CID 18518185

About 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid

3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid (PubChem CID 18518185) has the molecular formula C35H36N2O10 and a molecular weight of 644.68 g/mol. Its IUPAC name is 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid
• PubChem CID: 18518185
• Molecular Formula: C35H36N2O10
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.24
• IUPAC Name: 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid
• SMILES: COc1cc(/C=C/C=C/C(=O)Nc2cc(NC(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)cc(C(=O)O)c2)cc(OC)c1OC
• InChI: InChI=1S/C35H36N2O10/c1-42-27-15-22(16-28(43-2)33(27)46-5)11-7-9-13-31(38)36-25-19-24(35(40)41)20-26(21-25)37-32(39)14-10-8-12-23-17-29(44-3)34(47-6)30(18-23)45-4/h7-21H,1-6H3,(H,36,38)(H,37,39)(H,40,41)/b11-7+,12-8+,13-9+,14-10+
• InChIKey: KUIZQGNJUMZUNC-DQVHGGFXSA-N
• XLogP: 5.85
• TPSA: 150.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid?

The IUPAC name of 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid (CID 18518185) is 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid.

What is the SMILES notation for 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid?

The canonical SMILES for 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid is COc1cc(/C=C/C=C/C(=O)Nc2cc(NC(=O)/C=C/C=C/c3cc(OC)c(OC)c(OC)c3)cc(C(=O)O)c2)cc(OC)c1OC.

What is the InChIKey of 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid?

The InChIKey is KUIZQGNJUMZUNC-DQVHGGFXSA-N. The full InChI is InChI=1S/C35H36N2O10/c1-42-27-15-22(16-28(43-2)33(27)46-5)11-7-9-13-31(38)36-25-19-24(35(40)41)20-26(21-25)37-32(39)14-10-8-12-23-17-29(44-3)34(47-6)30(18-23)45-4/h7-21H,1-6H3,(H,36,38)(H,37,39)(H,40,41)/b11-7+,12-8+,13-9+,14-10+.

What are the key properties of 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid?

3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid has a molecular weight of 644.68 g/mol, XLogP of 5.85, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid is sourced from PubChem (CID 18518185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).