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

C34H30BrI2N3O3 — CID 126291238

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

3-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126291238) has the molecular formula C34H30BrI2N3O3 and a molecular weight of 862.34 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126291238
• Molecular Formula: C34H30BrI2N3O3
• Molecular Weight: 862.34 g/mol
• Exact Mass: 860.96
• IUPAC Name: 3-[[4-[(4-bromophenyl)methoxy]-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(OCc3ccc(Br)cc3)c(I)c2)cc1C(C)C
• InChI: InChI=1S/C34H30BrI2N3O3/c1-5-42-31-14-21(4)27(17-26(31)20(2)3)33-39-30-9-7-6-8-25(30)34(41)40(33)38-18-23-15-28(36)32(29(37)16-23)43-19-22-10-12-24(35)13-11-22/h6-18,20H,5,19H2,1-4H3
• InChIKey: WADISZVDTLZKBF-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.34
LogP ≤ 5	9.33
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-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126291238) is 3-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(4-bromophenyl)methoxy]-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(OCc3ccc(Br)cc3)c(I)c2)cc1C(C)C.

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

The InChIKey is WADISZVDTLZKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrI2N3O3/c1-5-42-31-14-21(4)27(17-26(31)20(2)3)33-39-30-9-7-6-8-25(30)34(41)40(33)38-18-23-15-28(36)32(29(37)16-23)43-19-22-10-12-24(35)13-11-22/h6-18,20H,5,19H2,1-4H3.

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

3-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 862.34 g/mol, XLogP of 9.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126291238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).