[(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate

C34H35F3N2O6 — CID 59012240

About [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate

[(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate (PubChem CID 59012240) has the molecular formula C34H35F3N2O6 and a molecular weight of 624.66 g/mol. Its IUPAC name is [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate.

Molecular Properties

• Compound Name: [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate
• PubChem CID: 59012240
• Molecular Formula: C34H35F3N2O6
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.24
• IUPAC Name: [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate
• SMILES: CCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCCC4COC(C)(C)O4)cc3C(F)(F)F)ccc1n2CC
• InChI: InChI=1S/C34H35F3N2O6/c1-6-31(40)45-38-20(3)21-8-12-29-26(16-21)27-17-22(9-13-30(27)39(29)7-2)32(41)25-11-10-23(18-28(25)34(35,36)37)42-15-14-24-19-43-33(4,5)44-24/h8-13,16-18,24H,6-7,14-15,19H2,1-5H3/b38-20+
• InChIKey: AGONQJADGCBLOR-CHSHITCJSA-N
• XLogP: 7.66
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate?

The IUPAC name of [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate (CID 59012240) is [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate.

What is the SMILES notation for [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate?

The canonical SMILES for [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate is CCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(C(=O)c3ccc(OCCC4COC(C)(C)O4)cc3C(F)(F)F)ccc1n2CC.

What is the InChIKey of [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate?

The InChIKey is AGONQJADGCBLOR-CHSHITCJSA-N. The full InChI is InChI=1S/C34H35F3N2O6/c1-6-31(40)45-38-20(3)21-8-12-29-26(16-21)27-17-22(9-13-30(27)39(29)7-2)32(41)25-11-10-23(18-28(25)34(35,36)37)42-15-14-24-19-43-33(4,5)44-24/h8-13,16-18,24H,6-7,14-15,19H2,1-5H3/b38-20+.

What are the key properties of [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate?

[(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate has a molecular weight of 624.66 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-2-(trifluoromethyl)benzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] propanoate is sourced from PubChem (CID 59012240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).