propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate

C28H20Cl2N4O7 — CID 126296772

About propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate

propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate (PubChem CID 126296772) has the molecular formula C28H20Cl2N4O7 and a molecular weight of 595.40 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
• PubChem CID: 126296772
• Molecular Formula: C28H20Cl2N4O7
• Molecular Weight: 595.40 g/mol
• Exact Mass: 594.07
• IUPAC Name: propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate
• SMILES: CC(C)OC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H20Cl2N4O7/c1-15(2)40-25(35)14-39-26-20(30)9-16(10-22(26)34(37)38)13-31-33-27(32-21-6-4-3-5-19(21)28(33)36)24-12-17-11-18(29)7-8-23(17)41-24/h3-13,15H,14H2,1-2H3
• InChIKey: URXWWOWUYPRLBV-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 139.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.40
LogP ≤ 5	6.24
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 propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate?

The IUPAC name of propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate (CID 126296772) is propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate is CC(C)OC(=O)COc1c(Cl)cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate?

The InChIKey is URXWWOWUYPRLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N4O7/c1-15(2)40-25(35)14-39-26-20(30)9-16(10-22(26)34(37)38)13-31-33-27(32-21-6-4-3-5-19(21)28(33)36)24-12-17-11-18(29)7-8-23(17)41-24/h3-13,15H,14H2,1-2H3.

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

propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate has a molecular weight of 595.40 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-chloro-4-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetate is sourced from PubChem (CID 126296772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).