2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

C34H20Br2ClN3O3 — CID 126313844

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126313844) has the molecular formula C34H20Br2ClN3O3 and a molecular weight of 713.81 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126313844
• Molecular Formula: C34H20Br2ClN3O3
• Molecular Weight: 713.81 g/mol
• Exact Mass: 710.96
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1
• InChI: InChI=1S/C34H20Br2ClN3O3/c35-24-12-13-30-23(16-24)17-31(43-30)33-39-29-11-4-3-10-26(29)34(41)40(33)38-18-20-14-27(36)32(28(37)15-20)42-19-22-8-5-7-21-6-1-2-9-25(21)22/h1-18H,19H2
• InChIKey: UPQNUJNOCWNYTH-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.81
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126313844) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1.

What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is UPQNUJNOCWNYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20Br2ClN3O3/c35-24-12-13-30-23(16-24)17-31(43-30)33-39-29-11-4-3-10-26(29)34(41)40(33)38-18-20-14-27(36)32(28(37)15-20)42-19-22-8-5-7-21-6-1-2-9-25(21)22/h1-18H,19H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 713.81 g/mol, XLogP of 9.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).