2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C35H27Br2N3O4 — CID 126285779

About 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126285779) has the molecular formula C35H27Br2N3O4 and a molecular weight of 713.43 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126285779
• Molecular Formula: C35H27Br2N3O4
• Molecular Weight: 713.43 g/mol
• Exact Mass: 711.04
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCc1ccc(Br)cc1Br
• InChI: InChI=1S/C35H27Br2N3O4/c1-3-9-24-16-22(17-31(42-4-2)33(24)43-21-25-14-15-26(36)19-28(25)37)20-38-40-34(32-18-23-10-5-8-13-30(23)44-32)39-29-12-7-6-11-27(29)35(40)41/h3,5-8,10-20H,1,4,9,21H2,2H3
• InChIKey: IFNXBVWYLNHLFU-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.43
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126285779) is 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCc1ccc(Br)cc1Br.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is IFNXBVWYLNHLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Br2N3O4/c1-3-9-24-16-22(17-31(42-4-2)33(24)43-21-25-14-15-26(36)19-28(25)37)20-38-40-34(32-18-23-10-5-8-13-30(23)44-32)39-29-12-7-6-11-27(29)35(40)41/h3,5-8,10-20H,1,4,9,21H2,2H3.

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

2-(1-benzofuran-2-yl)-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 713.43 g/mol, XLogP of 8.92, 10 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-[(2,4-dibromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126285779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).