(2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid

C26H16BrClN4O7 — CID 126284285

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

(2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid (PubChem CID 126284285) has the molecular formula C26H16BrClN4O7 and a molecular weight of 611.79 g/mol. Its IUPAC name is (2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
• PubChem CID: 126284285
• Molecular Formula: C26H16BrClN4O7
• Molecular Weight: 611.79 g/mol
• Exact Mass: 609.99
• IUPAC Name: (2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
• SMILES: C[C@@H](Oc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C26H16BrClN4O7/c1-13(26(34)35)38-23-15(8-16(27)11-20(23)32(36)37)12-29-31-24(30-19-5-3-2-4-18(19)25(31)33)22-10-14-9-17(28)6-7-21(14)39-22/h2-13H,1H3,(H,34,35)/t13-/m1/s1
• InChIKey: CXCZPDRCHPGASV-CYBMUJFWSA-N
• XLogP: 5.87
• TPSA: 150.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid (CID 126284285) is (2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid is C[C@@H](Oc1c(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])C(=O)O.

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

The InChIKey is CXCZPDRCHPGASV-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H16BrClN4O7/c1-13(26(34)35)38-23-15(8-16(27)11-20(23)32(36)37)12-29-31-24(30-19-5-3-2-4-18(19)25(31)33)22-10-14-9-17(28)6-7-21(14)39-22/h2-13H,1H3,(H,34,35)/t13-/m1/s1.

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

(2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid has a molecular weight of 611.79 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-bromo-2-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126284285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).