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

C31H20BrClN4O5 — CID 126290257

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

3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126290257) has the molecular formula C31H20BrClN4O5 and a molecular weight of 643.88 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126290257
• Molecular Formula: C31H20BrClN4O5
• Molecular Weight: 643.88 g/mol
• Exact Mass: 642.03
• IUPAC Name: 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: Cc1cccc(COc2c(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])c1
• InChI: InChI=1S/C31H20BrClN4O5/c1-18-5-4-6-19(11-18)17-41-29-21(12-22(32)15-26(29)37(39)40)16-34-36-30(35-25-8-3-2-7-24(25)31(36)38)28-14-20-13-23(33)9-10-27(20)42-28/h2-16H,17H2,1H3
• InChIKey: KTYUDXSYZMFXIZ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 112.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.88
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126290257) is 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is Cc1cccc(COc2c(C=Nn3c(-c4cc5cc(Cl)ccc5o4)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])c1.

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

The InChIKey is KTYUDXSYZMFXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrClN4O5/c1-18-5-4-6-19(11-18)17-41-29-21(12-22(32)15-26(29)37(39)40)16-34-36-30(35-25-8-3-2-7-24(25)31(36)38)28-14-20-13-23(33)9-10-27(20)42-28/h2-16H,17H2,1H3.

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

3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 643.88 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126290257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).