3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C31H22F4N4O5 — CID 126292455

About 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126292455) has the molecular formula C31H22F4N4O5 and a molecular weight of 606.53 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126292455
• Molecular Formula: C31H22F4N4O5
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.15
• IUPAC Name: 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(F)c1
• InChI: InChI=1S/C31H22F4N4O5/c1-2-43-27-15-20(14-26(39(41)42)28(27)44-18-19-7-5-10-23(32)13-19)17-36-38-29(21-8-6-9-22(16-21)31(33,34)35)37-25-12-4-3-11-24(25)30(38)40/h3-17H,2,18H2,1H3
• InChIKey: ZUQJSOMCRHDEQK-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126292455) is 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(F)c1.

What is the InChIKey of 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is ZUQJSOMCRHDEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F4N4O5/c1-2-43-27-15-20(14-26(39(41)42)28(27)44-18-19-7-5-10-23(32)13-19)17-36-38-29(21-8-6-9-22(16-21)31(33,34)35)37-25-12-4-3-11-24(25)30(38)40/h3-17H,2,18H2,1H3.

What are the key properties of 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 606.53 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126292455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).