3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C35H33BrFN3O4 — CID 126303572

About 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126303572) has the molecular formula C35H33BrFN3O4 and a molecular weight of 658.57 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126303572
• Molecular Formula: C35H33BrFN3O4
• Molecular Weight: 658.57 g/mol
• Exact Mass: 657.16
• IUPAC Name: 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OCc2cccc(F)c2)cc1C(C)C
• InChI: InChI=1S/C35H33BrFN3O4/c1-6-43-31-14-22(4)29(18-28(31)21(2)3)34-39-30-13-8-7-12-27(30)35(41)40(34)38-19-24-16-25(36)17-32(42-5)33(24)44-20-23-10-9-11-26(37)15-23/h7-19,21H,6,20H2,1-5H3
• InChIKey: WPCFVNUXIONNHT-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126303572) is 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)cc(OC)c2OCc2cccc(F)c2)cc1C(C)C.

What is the InChIKey of 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is WPCFVNUXIONNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrFN3O4/c1-6-43-31-14-22(4)29(18-28(31)21(2)3)34-39-30-13-8-7-12-27(30)35(41)40(34)38-19-24-16-25(36)17-32(42-5)33(24)44-20-23-10-9-11-26(37)15-23/h7-19,21H,6,20H2,1-5H3.

What are the key properties of 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 658.57 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126303572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).