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

C30H18BrClIN3O3 — CID 126291231

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

3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126291231) has the molecular formula C30H18BrClIN3O3 and a molecular weight of 710.75 g/mol. Its IUPAC name is 3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126291231
• Molecular Formula: C30H18BrClIN3O3
• Molecular Weight: 710.75 g/mol
• Exact Mass: 708.93
• IUPAC Name: 3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(OCc2ccc(Br)cc2)c(I)c1
• InChI: InChI=1S/C30H18BrClIN3O3/c31-21-8-5-18(6-9-21)17-38-27-11-7-19(13-24(27)33)16-34-36-29(35-25-4-2-1-3-23(25)30(36)37)28-15-20-14-22(32)10-12-26(20)39-28/h1-16H,17H2
• InChIKey: VHNQSEWIHMDHSP-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.75
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one (CID 126291231) is 3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(OCc2ccc(Br)cc2)c(I)c1.

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

The InChIKey is VHNQSEWIHMDHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrClIN3O3/c31-21-8-5-18(6-9-21)17-38-27-11-7-19(13-24(27)33)16-34-36-29(35-25-4-2-1-3-23(25)30(36)37)28-15-20-14-22(32)10-12-26(20)39-28/h1-16H,17H2.

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

3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 710.75 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126291231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).