[9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

C26H27F4NO5 — CID 10458959

About [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

[9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 10458959) has the molecular formula C26H27F4NO5 and a molecular weight of 509.50 g/mol. Its IUPAC name is [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

• Compound Name: [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
• PubChem CID: 10458959
• Molecular Formula: C26H27F4NO5
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.18
• IUPAC Name: [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
• SMILES: CCOc1cc2c(cc1OC)C(c1ccc(OC(F)(F)C(F)F)cc1)=NC1CCC(OC(C)=O)CC21
• InChI: InChI=1S/C26H27F4NO5/c1-4-34-23-12-18-19-11-17(35-14(2)32)9-10-21(19)31-24(20(18)13-22(23)33-3)15-5-7-16(8-6-15)36-26(29,30)25(27)28/h5-8,12-13,17,19,21,25H,4,9-11H2,1-3H3
• InChIKey: MEXCCQZAGRBRMX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?

The IUPAC name of [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 10458959) is [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

What is the SMILES notation for [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?

The canonical SMILES for [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is CCOc1cc2c(cc1OC)C(c1ccc(OC(F)(F)C(F)F)cc1)=NC1CCC(OC(C)=O)CC21.

What is the InChIKey of [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?

The InChIKey is MEXCCQZAGRBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4NO5/c1-4-34-23-12-18-19-11-17(35-14(2)32)9-10-21(19)31-24(20(18)13-22(23)33-3)15-5-7-16(8-6-15)36-26(29,30)25(27)28/h5-8,12-13,17,19,21,25H,4,9-11H2,1-3H3.

What are the key properties of [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?

[9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 509.50 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 10458959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).