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

C31H20Br2F3N3O5 — CID 126292847

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126292847) has the molecular formula C31H20Br2F3N3O5 and a molecular weight of 731.32 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126292847
• Molecular Formula: C31H20Br2F3N3O5
• Molecular Weight: 731.32 g/mol
• Exact Mass: 728.97
• IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H20Br2F3N3O5/c1-41-25-13-19(26(32)27(33)28(25)42-15-17-9-10-23-24(11-17)44-16-43-23)14-37-39-29(18-5-4-6-20(12-18)31(34,35)36)38-22-8-3-2-7-21(22)30(39)40/h2-14H,15-16H2,1H3
• InChIKey: ZJXDKXOWKKQYQV-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.32
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126292847) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is ZJXDKXOWKKQYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2F3N3O5/c1-41-25-13-19(26(32)27(33)28(25)42-15-17-9-10-23-24(11-17)44-16-43-23)14-37-39-29(18-5-4-6-20(12-18)31(34,35)36)38-22-8-3-2-7-21(22)30(39)40/h2-14H,15-16H2,1H3.

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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 731.32 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126292847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).