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

C30H20BrF3N4O4 — CID 126287918

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

3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126287918) has the molecular formula C30H20BrF3N4O4 and a molecular weight of 637.41 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126287918
• Molecular Formula: C30H20BrF3N4O4
• Molecular Weight: 637.41 g/mol
• Exact Mass: 636.06
• IUPAC Name: 3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: Cc1ccc(COc2c(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C30H20BrF3N4O4/c1-18-9-11-19(12-10-18)17-42-27-21(14-23(31)15-26(27)38(40)41)16-35-37-28(20-5-4-6-22(13-20)30(32,33)34)36-25-8-3-2-7-24(25)29(37)39/h2-16H,17H2,1H3
• InChIKey: LSJWPZPHNOTMSL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.41
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126287918) is 3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1ccc(COc2c(C=Nn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1.

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

The InChIKey is LSJWPZPHNOTMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrF3N4O4/c1-18-9-11-19(12-10-18)17-42-27-21(14-23(31)15-26(27)38(40)41)16-35-37-28(20-5-4-6-22(13-20)30(32,33)34)36-25-8-3-2-7-24(25)29(37)39/h2-16H,17H2,1H3.

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

3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 637.41 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126287918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).