3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C34H32ClN3O3 — CID 126288092

About 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126288092) has the molecular formula C34H32ClN3O3 and a molecular weight of 566.10 g/mol. Its IUPAC name is 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126288092
• Molecular Formula: C34H32ClN3O3
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.21
• IUPAC Name: 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2OCc2ccccc2)cc1C(C)C
• InChI: InChI=1S/C34H32ClN3O3/c1-5-40-32-17-23(4)29(19-28(32)22(2)3)33-37-30-14-10-9-13-27(30)34(39)38(33)36-20-25-18-26(35)15-16-31(25)41-21-24-11-7-6-8-12-24/h6-20,22H,5,21H2,1-4H3
• InChIKey: NMKOURVUTIIGCO-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126288092) is 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)ccc2OCc2ccccc2)cc1C(C)C.

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

The InChIKey is NMKOURVUTIIGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O3/c1-5-40-32-17-23(4)29(19-28(32)22(2)3)33-37-30-14-10-9-13-27(30)34(39)38(33)36-20-25-18-26(35)15-16-31(25)41-21-24-11-7-6-8-12-24/h6-20,22H,5,21H2,1-4H3.

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

3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 566.10 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126288092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).