[(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate

C33H33F3N2O5 — CID 59012251

About [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate

[(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate (PubChem CID 59012251) has the molecular formula C33H33F3N2O5 and a molecular weight of 594.63 g/mol. Its IUPAC name is [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate.

Molecular Properties

• Compound Name: [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate
• PubChem CID: 59012251
• Molecular Formula: C33H33F3N2O5
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.23
• IUPAC Name: [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate
• SMILES: CCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCCC4CCCO4)cc3C(F)(F)F)ccc1n2CC
• InChI: InChI=1S/C33H33F3N2O5/c1-4-31(39)43-37-20(3)21-8-12-29-26(17-21)27-18-22(9-13-30(27)38(29)5-2)32(40)25-11-10-24(19-28(25)33(34,35)36)42-16-14-23-7-6-15-41-23/h8-13,17-19,23H,4-7,14-16H2,1-3H3/b37-20+
• InChIKey: GCJIYLAIVMNRBN-HASSKWOGSA-N
• XLogP: 7.69
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate?

The IUPAC name of [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate (CID 59012251) is [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate.

What is the SMILES notation for [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate?

The canonical SMILES for [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate is CCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCCC4CCCO4)cc3C(F)(F)F)ccc1n2CC.

What is the InChIKey of [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate?

The InChIKey is GCJIYLAIVMNRBN-HASSKWOGSA-N. The full InChI is InChI=1S/C33H33F3N2O5/c1-4-31(39)43-37-20(3)21-8-12-29-26(17-21)27-18-22(9-13-30(27)38(29)5-2)32(40)25-11-10-24(19-28(25)33(34,35)36)42-16-14-23-7-6-15-41-23/h8-13,17-19,23H,4-7,14-16H2,1-3H3/b37-20+.

What are the key properties of [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate?

[(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate has a molecular weight of 594.63 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[9-ethyl-6-[4-[2-(oxolan-2-yl)ethoxy]-2-(trifluoromethyl)benzoyl]carbazol-3-yl]ethylideneamino] propanoate is sourced from PubChem (CID 59012251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).