4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid

C31H30F3N3O4 — CID 155248066

About 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid

4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid (PubChem CID 155248066) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid
• PubChem CID: 155248066
• Molecular Formula: C31H30F3N3O4
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.22
• IUPAC Name: 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid
• SMILES: CCCCN1C(=O)C(C#N)=C(C(F)(F)F)/C(=C/C=C2/N(CCCC(=O)O)c3ccc4ccccc4c3C2(C)C)C1=O
• InChI: InChI=1S/C31H30F3N3O4/c1-4-5-16-37-28(40)21(26(31(32,33)34)22(18-35)29(37)41)13-15-24-30(2,3)27-20-10-7-6-9-19(20)12-14-23(27)36(24)17-8-11-25(38)39/h6-7,9-10,12-15H,4-5,8,11,16-17H2,1-3H3,(H,38,39)/b21-13-,24-15+
• InChIKey: JYTIHZPFNCAUGW-LUOBPUTRSA-N
• XLogP: 6.16
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid?

The IUPAC name of 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid (CID 155248066) is 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid is CCCCN1C(=O)C(C#N)=C(C(F)(F)F)/C(=C/C=C2/N(CCCC(=O)O)c3ccc4ccccc4c3C2(C)C)C1=O.

What is the InChIKey of 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid?

The InChIKey is JYTIHZPFNCAUGW-LUOBPUTRSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c1-4-5-16-37-28(40)21(26(31(32,33)34)22(18-35)29(37)41)13-15-24-30(2,3)27-20-10-7-6-9-19(20)12-14-23(27)36(24)17-8-11-25(38)39/h6-7,9-10,12-15H,4-5,8,11,16-17H2,1-3H3,(H,38,39)/b21-13-,24-15+.

What are the key properties of 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid?

4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid has a molecular weight of 565.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2Z)-2-[1-butyl-5-cyano-2,6-dioxo-4-(trifluoromethyl)-3-pyridinylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butanoic acid is sourced from PubChem (CID 155248066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).