5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C33H27F3N2O5 — CID 3122059

About 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 3122059) has the molecular formula C33H27F3N2O5 and a molecular weight of 588.58 g/mol. Its IUPAC name is 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

• Compound Name: 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
• PubChem CID: 3122059
• Molecular Formula: C33H27F3N2O5
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.19
• IUPAC Name: 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
• SMILES: COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F
• InChI: InChI=1S/C33H27F3N2O5/c1-32(2)16-22-29-21-7-5-4-6-18(21)8-11-24(29)37-31(30(22)25(39)17-32)19-9-12-27(28(14-19)42-3)43-26-13-10-20(38(40)41)15-23(26)33(34,35)36/h4-15,31,37H,16-17H2,1-3H3
• InChIKey: VEHHJBHZRWPMCV-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?

The IUPAC name of 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 3122059) is 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

What is the SMILES notation for 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?

The canonical SMILES for 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1Oc1ccc([N+](=O)[O-])cc1C(F)(F)F.

What is the InChIKey of 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?

The InChIKey is VEHHJBHZRWPMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O5/c1-32(2)16-22-29-21-7-5-4-6-18(21)8-11-24(29)37-31(30(22)25(39)17-32)19-9-12-27(28(14-19)42-3)43-26-13-10-20(38(40)41)15-23(26)33(34,35)36/h4-15,31,37H,16-17H2,1-3H3.

What are the key properties of 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?

5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 588.58 g/mol, XLogP of 8.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methoxy-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 3122059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).