propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate

C32H28BrN3O6 — CID 126310421

About propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate

propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate (PubChem CID 126310421) has the molecular formula C32H28BrN3O6 and a molecular weight of 630.50 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate
• PubChem CID: 126310421
• Molecular Formula: C32H28BrN3O6
• Molecular Weight: 630.50 g/mol
• Exact Mass: 629.12
• IUPAC Name: propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC(C)C
• InChI: InChI=1S/C32H28BrN3O6/c1-5-8-21-13-20(14-27(39-4)30(21)40-18-29(37)41-19(2)3)17-34-36-31(35-25-10-7-6-9-24(25)32(36)38)28-16-22-15-23(33)11-12-26(22)42-28/h5-7,9-17,19H,1,8,18H2,2-4H3
• InChIKey: JLWIUUPZLWSQNB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.50
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate (CID 126310421) is propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate is C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate?

The InChIKey is JLWIUUPZLWSQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN3O6/c1-5-8-21-13-20(14-27(39-4)30(21)40-18-29(37)41-19(2)3)17-34-36-31(35-25-10-7-6-9-24(25)32(36)38)28-16-22-15-23(33)11-12-26(22)42-28/h5-7,9-17,19H,1,8,18H2,2-4H3.

What are the key properties of propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate?

propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate has a molecular weight of 630.50 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetate is sourced from PubChem (CID 126310421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).