2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one

C32H23BrIN3O4 — CID 126281557

About 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126281557) has the molecular formula C32H23BrIN3O4 and a molecular weight of 720.36 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126281557
• Molecular Formula: C32H23BrIN3O4
• Molecular Weight: 720.36 g/mol
• Exact Mass: 718.99
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C32H23BrIN3O4/c1-2-39-28-16-21(15-25(34)30(28)40-19-20-11-13-23(33)14-12-20)18-35-37-31(29-17-22-7-3-6-10-27(22)41-29)36-26-9-5-4-8-24(26)32(37)38/h3-18H,2,19H2,1H3
• InChIKey: JCSABOKXWQTOLF-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.36
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (CID 126281557) is 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1ccc(Br)cc1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

The InChIKey is JCSABOKXWQTOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrIN3O4/c1-2-39-28-16-21(15-25(34)30(28)40-19-20-11-13-23(33)14-12-20)18-35-37-31(29-17-22-7-3-6-10-27(22)41-29)36-26-9-5-4-8-24(26)32(37)38/h3-18H,2,19H2,1H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 720.36 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126281557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).