methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate

C30H20ClN3O6 — CID 126294953

About methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate

methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126294953) has the molecular formula C30H20ClN3O6 and a molecular weight of 553.96 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
• PubChem CID: 126294953
• Molecular Formula: C30H20ClN3O6
• Molecular Weight: 553.96 g/mol
• Exact Mass: 553.10
• IUPAC Name: methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(Cl)c(-c2ccc(C=Nn3c(-c4cc5c(OC)cccc5o4)nc4ccccc4c3=O)o2)c1
• InChI: InChI=1S/C30H20ClN3O6/c1-37-24-8-5-9-25-21(24)15-27(40-25)28-33-23-7-4-3-6-19(23)29(35)34(28)32-16-18-11-13-26(39-18)20-14-17(30(36)38-2)10-12-22(20)31/h3-16H,1-2H3
• InChIKey: JHJBUSXDMDNXSE-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 109.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
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 methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate (CID 126294953) is methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate is COC(=O)c1ccc(Cl)c(-c2ccc(C=Nn3c(-c4cc5c(OC)cccc5o4)nc4ccccc4c3=O)o2)c1.

What is the InChIKey of methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?

The InChIKey is JHJBUSXDMDNXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClN3O6/c1-37-24-8-5-9-25-21(24)15-27(40-25)28-33-23-7-4-3-6-19(23)29(35)34(28)32-16-18-11-13-26(39-18)20-14-17(30(36)38-2)10-12-22(20)31/h3-16H,1-2H3.

What are the key properties of methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate?

methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 553.96 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-3-[5-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126294953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).