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

C29H30IN3O3 — CID 126304047

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

3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126304047) has the molecular formula C29H30IN3O3 and a molecular weight of 595.48 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126304047
• Molecular Formula: C29H30IN3O3
• Molecular Weight: 595.48 g/mol
• Exact Mass: 595.13
• IUPAC Name: 3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C29H30IN3O3/c1-6-35-26-13-12-20(15-24(26)30)17-31-33-28(32-25-11-9-8-10-21(25)29(33)34)23-16-22(18(3)4)27(36-7-2)14-19(23)5/h8-18H,6-7H2,1-5H3
• InChIKey: XXZUPXJHDCNSIJ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	6.78
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-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126304047) is 3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1ccc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cc1I.

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

The InChIKey is XXZUPXJHDCNSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30IN3O3/c1-6-35-26-13-12-20(15-24(26)30)17-31-33-28(32-25-11-9-8-10-21(25)29(33)34)23-16-22(18(3)4)27(36-7-2)14-19(23)5/h8-18H,6-7H2,1-5H3.

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

3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 595.48 g/mol, XLogP of 6.78, 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-iodophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126304047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).