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

C36H36FN3O4 — CID 126292397

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

3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126292397) has the molecular formula C36H36FN3O4 and a molecular weight of 593.70 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126292397
• Molecular Formula: C36H36FN3O4
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.27
• IUPAC Name: 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)ccc1OCc1ccccc1F
• InChI: InChI=1S/C36H36FN3O4/c1-6-42-33-18-24(5)29(20-28(33)23(3)4)35-39-31-15-11-9-13-27(31)36(41)40(35)38-21-25-16-17-32(34(19-25)43-7-2)44-22-26-12-8-10-14-30(26)37/h8-21,23H,6-7,22H2,1-5H3
• InChIKey: YJFHTXGMSXTJDG-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	7.89
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-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126292397) is 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)ccc1OCc1ccccc1F.

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

The InChIKey is YJFHTXGMSXTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O4/c1-6-42-33-18-24(5)29(20-28(33)23(3)4)35-39-31-15-11-9-13-27(31)36(41)40(35)38-21-25-16-17-32(34(19-25)43-7-2)44-22-26-12-8-10-14-30(26)37/h8-21,23H,6-7,22H2,1-5H3.

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

3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 593.70 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126292397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).