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

C30H33N3O5 — CID 126301484

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

3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126301484) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126301484
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C30H33N3O5/c1-8-38-28-26(36-6)14-20(15-27(28)37-7)17-31-33-29(32-24-12-10-9-11-21(24)30(33)34)23-16-22(18(2)3)25(35-5)13-19(23)4/h9-18H,8H2,1-7H3
• InChIKey: OCVPZCHENNBJMB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.80
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-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126301484) is 3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1c(OC)cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc1OC.

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

The InChIKey is OCVPZCHENNBJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-8-38-28-26(36-6)14-20(15-27(28)37-7)17-31-33-29(32-24-12-10-9-11-21(24)30(33)34)23-16-22(18(2)3)25(35-5)13-19(23)4/h9-18H,8H2,1-7H3.

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

3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 515.61 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126301484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).