3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C33H20Br2F3N3O2 — CID 126300108

About 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126300108) has the molecular formula C33H20Br2F3N3O2 and a molecular weight of 707.34 g/mol. Its IUPAC name is 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126300108
• Molecular Formula: C33H20Br2F3N3O2
• Molecular Weight: 707.34 g/mol
• Exact Mass: 704.99
• IUPAC Name: 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1
• InChI: InChI=1S/C33H20Br2F3N3O2/c34-27-15-20(16-28(35)30(27)43-19-23-10-5-8-21-7-1-2-12-25(21)23)18-39-41-31(22-9-6-11-24(17-22)33(36,37)38)40-29-14-4-3-13-26(29)32(41)42/h1-18H,19H2
• InChIKey: MNNSQFVERQSWKH-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.34
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126300108) is 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1.

What is the InChIKey of 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is MNNSQFVERQSWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Br2F3N3O2/c34-27-15-20(16-28(35)30(27)43-19-23-10-5-8-21-7-1-2-12-25(21)23)18-39-41-31(22-9-6-11-24(17-22)33(36,37)38)40-29-14-4-3-13-26(29)32(41)42/h1-18H,19H2.

What are the key properties of 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 707.34 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126300108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).