[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate

C39H40F4N2O3 — CID 130327058

About [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate

[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate (PubChem CID 130327058) has the molecular formula C39H40F4N2O3 and a molecular weight of 660.75 g/mol. Its IUPAC name is [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate
• PubChem CID: 130327058
• Molecular Formula: C39H40F4N2O3
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.30
• IUPAC Name: [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate
• SMILES: CCCCC(CC)Cn1c2ccc(/C(C)=N\OC(C)=O)cc2c2cc(C(=O)c3ccc(CCC(F)(F)C(F)F)cc3)c3ccccc3c21
• InChI: InChI=1S/C39H40F4N2O3/c1-5-7-10-26(6-2)23-45-35-18-17-29(24(3)44-48-25(4)46)21-32(35)33-22-34(30-11-8-9-12-31(30)36(33)45)37(47)28-15-13-27(14-16-28)19-20-39(42,43)38(40)41/h8-9,11-18,21-22,26,38H,5-7,10,19-20,23H2,1-4H3/b44-24-
• InChIKey: SCPBAVARFXYHPB-NOCIIAOISA-N
• XLogP: 10.52
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate?

The IUPAC name of [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate (CID 130327058) is [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate.

What is the SMILES notation for [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate?

The canonical SMILES for [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate is CCCCC(CC)Cn1c2ccc(/C(C)=N\OC(C)=O)cc2c2cc(C(=O)c3ccc(CCC(F)(F)C(F)F)cc3)c3ccccc3c21.

What is the InChIKey of [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate?

The InChIKey is SCPBAVARFXYHPB-NOCIIAOISA-N. The full InChI is InChI=1S/C39H40F4N2O3/c1-5-7-10-26(6-2)23-45-35-18-17-29(24(3)44-48-25(4)46)21-32(35)33-22-34(30-11-8-9-12-31(30)36(33)45)37(47)28-15-13-27(14-16-28)19-20-39(42,43)38(40)41/h8-9,11-18,21-22,26,38H,5-7,10,19-20,23H2,1-4H3/b44-24-.

What are the key properties of [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate?

[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate has a molecular weight of 660.75 g/mol, XLogP of 10.52, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate is sourced from PubChem (CID 130327058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).