methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

C27H20IN3O6 — CID 126304299

About methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate

methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (PubChem CID 126304299) has the molecular formula C27H20IN3O6 and a molecular weight of 609.38 g/mol. Its IUPAC name is methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• PubChem CID: 126304299
• Molecular Formula: C27H20IN3O6
• Molecular Weight: 609.38 g/mol
• Exact Mass: 609.04
• IUPAC Name: methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I
• InChI: InChI=1S/C27H20IN3O6/c1-34-21-8-5-9-22-18(21)13-24(37-22)26-30-20-7-4-3-6-17(20)27(33)31(26)29-14-16-10-11-23(19(28)12-16)36-15-25(32)35-2/h3-14H,15H2,1-2H3
• InChIKey: YIGZWAHKGUERGB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.38
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate (CID 126304299) is methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is COC(=O)COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1I.

What is the InChIKey of methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

The InChIKey is YIGZWAHKGUERGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20IN3O6/c1-34-21-8-5-9-22-18(21)13-24(37-22)26-30-20-7-4-3-6-17(20)27(33)31(26)29-14-16-10-11-23(19(28)12-16)36-15-25(32)35-2/h3-14H,15H2,1-2H3.

What are the key properties of methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate?

methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate has a molecular weight of 609.38 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-iodo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126304299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).