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

C31H21Br2F4N3O3 — CID 126306457

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

3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126306457) has the molecular formula C31H21Br2F4N3O3 and a molecular weight of 719.33 g/mol. Its IUPAC name is 3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126306457
• Molecular Formula: C31H21Br2F4N3O3
• Molecular Weight: 719.33 g/mol
• Exact Mass: 716.99
• IUPAC Name: 3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C31H21Br2F4N3O3/c1-2-42-25-15-20(26(32)27(33)28(25)43-17-19-8-3-5-12-23(19)34)16-38-40-29(18-9-7-10-21(14-18)31(35,36)37)39-24-13-6-4-11-22(24)30(40)41/h3-16H,2,17H2,1H3
• InChIKey: VXYRGNWSHBLILM-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.33
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126306457) is 3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccccc1F.

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

The InChIKey is VXYRGNWSHBLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Br2F4N3O3/c1-2-42-25-15-20(26(32)27(33)28(25)43-17-19-8-3-5-12-23(19)34)16-38-40-29(18-9-7-10-21(14-18)31(35,36)37)39-24-13-6-4-11-22(24)30(40)41/h3-16H,2,17H2,1H3.

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

3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 719.33 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126306457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).