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

C29H29I2N3O3 — CID 126288179

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

3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126288179) has the molecular formula C29H29I2N3O3 and a molecular weight of 721.38 g/mol. Its IUPAC name is 3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126288179
• Molecular Formula: C29H29I2N3O3
• Molecular Weight: 721.38 g/mol
• Exact Mass: 721.03
• IUPAC Name: 3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C29H29I2N3O3/c1-6-36-26-12-18(5)22(15-21(26)17(3)4)28-33-25-11-9-8-10-20(25)29(35)34(28)32-16-19-13-23(30)27(37-7-2)24(31)14-19/h8-17H,6-7H2,1-5H3
• InChIKey: FWMTYIPNYWNAQO-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.38
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126288179) is 3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC)c(I)c2)cc1C(C)C.

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

The InChIKey is FWMTYIPNYWNAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29I2N3O3/c1-6-36-26-12-18(5)22(15-21(26)17(3)4)28-33-25-11-9-8-10-20(25)29(35)34(28)32-16-19-13-23(30)27(37-7-2)24(31)14-19/h8-17H,6-7H2,1-5H3.

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

3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 721.38 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126288179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).