3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C35H34FN3O5 — CID 126310472

About 3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126310472) has the molecular formula C35H34FN3O5 and a molecular weight of 595.67 g/mol. Its IUPAC name is 3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126310472
• Molecular Formula: C35H34FN3O5
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.25
• IUPAC Name: 3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3cccc(F)c3)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C35H34FN3O5/c1-21(2)27-18-28(22(3)14-30(27)41-4)34-38-29-13-8-7-12-26(29)35(40)39(34)37-19-24-16-31(42-5)33(32(17-24)43-6)44-20-23-10-9-11-25(36)15-23/h7-19,21H,20H2,1-6H3
• InChIKey: KWZKTGLGHMDLBP-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	7.12
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-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126310472) is 3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c(OCc3cccc(F)c3)c(OC)c2)cc1C(C)C.

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

The InChIKey is KWZKTGLGHMDLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O5/c1-21(2)27-18-28(22(3)14-30(27)41-4)34-38-29-13-8-7-12-26(29)35(40)39(34)37-19-24-16-31(42-5)33(32(17-24)43-6)44-20-23-10-9-11-25(36)15-23/h7-19,21H,20H2,1-6H3.

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

3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 595.67 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126310472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).