2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

C31H21Br2N3O4 — CID 126311637

About 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126311637) has the molecular formula C31H21Br2N3O4 and a molecular weight of 659.33 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126311637
• Molecular Formula: C31H21Br2N3O4
• Molecular Weight: 659.33 g/mol
• Exact Mass: 656.99
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1
• InChI: InChI=1S/C31H21Br2N3O4/c1-38-27-15-21(24(33)16-28(27)39-18-19-7-3-2-4-8-19)17-34-36-30(35-25-10-6-5-9-23(25)31(36)37)29-14-20-13-22(32)11-12-26(20)40-29/h2-17H,18H2,1H3
• InChIKey: MZJUGKFFCRLJIU-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.33
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one (CID 126311637) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1.

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

The InChIKey is MZJUGKFFCRLJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Br2N3O4/c1-38-27-15-21(24(33)16-28(27)39-18-19-7-3-2-4-8-19)17-34-36-30(35-25-10-6-5-9-23(25)31(36)37)29-14-20-13-22(32)11-12-26(20)40-29/h2-17H,18H2,1H3.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 659.33 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126311637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).