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

C28H22BrN3O7 — CID 126299217

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

(2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126299217) has the molecular formula C28H22BrN3O7 and a molecular weight of 592.40 g/mol. Its IUPAC name is (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126299217
• Molecular Formula: C28H22BrN3O7
• Molecular Weight: 592.40 g/mol
• Exact Mass: 591.06
• IUPAC Name: (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O
• InChI: InChI=1S/C28H22BrN3O7/c1-15(28(34)35)38-24-13-19(29)16(11-23(24)37-3)14-30-32-26(31-20-8-5-4-7-17(20)27(32)33)25-12-18-21(36-2)9-6-10-22(18)39-25/h4-15H,1-3H3,(H,34,35)/t15-/m1/s1
• InChIKey: GXKZETAOCDIYPC-OAHLLOKOSA-N
• XLogP: 5.32
• TPSA: 125.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126299217) is (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)cc1O[C@H](C)C(=O)O.

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

The InChIKey is GXKZETAOCDIYPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H22BrN3O7/c1-15(28(34)35)38-24-13-19(29)16(11-23(24)37-3)14-30-32-26(31-20-8-5-4-7-17(20)27(32)33)25-12-18-21(36-2)9-6-10-22(18)39-25/h4-15H,1-3H3,(H,34,35)/t15-/m1/s1.

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

(2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 592.40 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-bromo-2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126299217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).