3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C32H22Br2N4O7 — CID 126313826

About 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126313826) has the molecular formula C32H22Br2N4O7 and a molecular weight of 734.36 g/mol. Its IUPAC name is 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126313826
• Molecular Formula: C32H22Br2N4O7
• Molecular Weight: 734.36 g/mol
• Exact Mass: 731.99
• IUPAC Name: 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C32H22Br2N4O7/c1-42-24-11-6-12-25-22(24)15-27(45-25)31-36-23-10-4-3-9-21(23)32(39)37(31)35-16-19-14-26(43-2)30(29(34)28(19)33)44-17-18-7-5-8-20(13-18)38(40)41/h3-16H,17H2,1-2H3
• InChIKey: UFOFQRVLVNTOHE-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 131.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.36
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126313826) is 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is UFOFQRVLVNTOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Br2N4O7/c1-42-24-11-6-12-25-22(24)15-27(45-25)31-36-23-10-4-3-9-21(23)32(39)37(31)35-16-19-14-26(43-2)30(29(34)28(19)33)44-17-18-7-5-8-20(13-18)38(40)41/h3-16H,17H2,1-2H3.

What are the key properties of 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 734.36 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126313826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).