(2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid

C30H24BrN3O6 — CID 126285170

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

(2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid (PubChem CID 126285170) has the molecular formula C30H24BrN3O6 and a molecular weight of 602.44 g/mol. Its IUPAC name is (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
• PubChem CID: 126285170
• Molecular Formula: C30H24BrN3O6
• Molecular Weight: 602.44 g/mol
• Exact Mass: 601.08
• IUPAC Name: (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C30H24BrN3O6/c1-4-7-19-12-18(13-25(38-3)27(19)39-17(2)30(36)37)16-32-34-28(33-23-9-6-5-8-22(23)29(34)35)26-15-20-14-21(31)10-11-24(20)40-26/h4-6,8-17H,1,7H2,2-3H3,(H,36,37)/t17-/m1/s1
• InChIKey: HKTUHNWSIMFWAT-QGZVFWFLSA-N
• XLogP: 6.04
• TPSA: 116.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.44
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid (CID 126285170) is (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid is C=CCc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)O.

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

The InChIKey is HKTUHNWSIMFWAT-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H24BrN3O6/c1-4-7-19-12-18(13-25(38-3)27(19)39-17(2)30(36)37)16-32-34-28(33-23-9-6-5-8-22(23)29(34)35)26-15-20-14-21(31)10-11-24(20)40-26/h4-6,8-17H,1,7H2,2-3H3,(H,36,37)/t17-/m1/s1.

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

(2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid has a molecular weight of 602.44 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]propanoic acid is sourced from PubChem (CID 126285170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).