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

C30H20F3N5O7 — CID 126311244

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

3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126311244) has the molecular formula C30H20F3N5O7 and a molecular weight of 619.51 g/mol. Its IUPAC name is 3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126311244
• Molecular Formula: C30H20F3N5O7
• Molecular Weight: 619.51 g/mol
• Exact Mass: 619.13
• IUPAC Name: 3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H20F3N5O7/c1-44-26-14-19(13-25(38(42)43)27(26)45-17-18-9-11-22(12-10-18)37(40)41)16-34-36-28(20-5-4-6-21(15-20)30(31,32)33)35-24-8-3-2-7-23(24)29(36)39/h2-16H,17H2,1H3
• InChIKey: LUBVFTVUYIWWJZ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 151.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.51
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126311244) is 3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is LUBVFTVUYIWWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N5O7/c1-44-26-14-19(13-25(38(42)43)27(26)45-17-18-9-11-22(12-10-18)37(40)41)16-34-36-28(20-5-4-6-21(15-20)30(31,32)33)35-24-8-3-2-7-23(24)29(36)39/h2-16H,17H2,1H3.

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

3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 619.51 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methoxy-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126311244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).