2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one

C33H25BrN4O5 — CID 126295850

About 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one (PubChem CID 126295850) has the molecular formula C33H25BrN4O5 and a molecular weight of 637.49 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126295850
• Molecular Formula: C33H25BrN4O5
• Molecular Weight: 637.49 g/mol
• Exact Mass: 636.10
• IUPAC Name: 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one
• SMILES: O=C(COc1ccc2ccccc2c1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O)N1CCOCC1
• InChI: InChI=1S/C33H25BrN4O5/c34-23-10-12-28-22(17-23)18-30(43-28)32-36-27-8-4-3-7-25(27)33(40)38(32)35-19-26-24-6-2-1-5-21(24)9-11-29(26)42-20-31(39)37-13-15-41-16-14-37/h1-12,17-19H,13-16,20H2
• InChIKey: HRCCYJCPSYTKKH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 99.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.49
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one (CID 126295850) is 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one is O=C(COc1ccc2ccccc2c1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O)N1CCOCC1.

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

The InChIKey is HRCCYJCPSYTKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN4O5/c34-23-10-12-28-22(17-23)18-30(43-28)32-36-27-8-4-3-7-25(27)33(40)38(32)35-19-26-24-6-2-1-5-21(24)9-11-29(26)42-20-31(39)37-13-15-41-16-14-37/h1-12,17-19H,13-16,20H2.

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

2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one has a molecular weight of 637.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[[2-(2-morpholin-4-yl-2-oxoethoxy)naphthalen-1-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126295850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).