methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate

C27H19ClN4O7 — CID 126309674

About methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate

methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate (PubChem CID 126309674) has the molecular formula C27H19ClN4O7 and a molecular weight of 546.92 g/mol. Its IUPAC name is methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
• PubChem CID: 126309674
• Molecular Formula: C27H19ClN4O7
• Molecular Weight: 546.92 g/mol
• Exact Mass: 546.09
• IUPAC Name: methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H19ClN4O7/c1-15(27(34)37-2)38-24-19(28)11-16(12-21(24)32(35)36)14-29-31-25(23-13-17-7-3-6-10-22(17)39-23)30-20-9-5-4-8-18(20)26(31)33/h3-15H,1-2H3/t15-/m1/s1
• InChIKey: HFQYLFSVEMDUHF-OAHLLOKOSA-N
• XLogP: 5.19
• TPSA: 139.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.92
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate (CID 126309674) is methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate.

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

The canonical SMILES for methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate?

The InChIKey is HFQYLFSVEMDUHF-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H19ClN4O7/c1-15(27(34)37-2)38-24-19(28)11-16(12-21(24)32(35)36)14-29-31-25(23-13-17-7-3-6-10-22(17)39-23)30-20-9-5-4-8-18(20)26(31)33/h3-15H,1-2H3/t15-/m1/s1.

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

methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate has a molecular weight of 546.92 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126309674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).