2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid

C27H19Br2N3O7 — CID 126286178

About 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid

2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (PubChem CID 126286178) has the molecular formula C27H19Br2N3O7 and a molecular weight of 657.27 g/mol. Its IUPAC name is 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
• PubChem CID: 126286178
• Molecular Formula: C27H19Br2N3O7
• Molecular Weight: 657.27 g/mol
• Exact Mass: 654.96
• IUPAC Name: 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid
• SMILES: COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)O
• InChI: InChI=1S/C27H19Br2N3O7/c1-36-18-8-5-9-19-16(18)11-21(39-19)26-31-17-7-4-3-6-15(17)27(35)32(26)30-12-14-10-20(37-2)25(24(29)23(14)28)38-13-22(33)34/h3-12H,13H2,1-2H3,(H,33,34)
• InChIKey: JHGJGOCKMLLFDO-UHFFFAOYSA-N
• XLogP: 5.70
• 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	657.27
LogP ≤ 5	5.70
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 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid (CID 126286178) is 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)O.

What is the InChIKey of 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

The InChIKey is JHGJGOCKMLLFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br2N3O7/c1-36-18-8-5-9-19-16(18)11-21(39-19)26-31-17-7-4-3-6-15(17)27(35)32(26)30-12-14-10-20(37-2)25(24(29)23(14)28)38-13-22(33)34/h3-12H,13H2,1-2H3,(H,33,34).

What are the key properties of 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid?

2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid has a molecular weight of 657.27 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-6-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126286178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).