2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide

C37H32N4O6 — CID 126304481

About 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide

2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126304481) has the molecular formula C37H32N4O6 and a molecular weight of 628.69 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126304481
• Molecular Formula: C37H32N4O6
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.23
• IUPAC Name: 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C37H32N4O6/c1-5-11-25-18-24(19-32(45-4)35(25)46-22-34(42)39-28-14-8-6-12-23(28)2)21-38-41-36(40-29-15-9-7-13-26(29)37(41)43)33-20-27-30(44-3)16-10-17-31(27)47-33/h5-10,12-21H,1,11,22H2,2-4H3,(H,39,42)
• InChIKey: ZBLZJFROCQKTHB-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide (CID 126304481) is 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide is C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is ZBLZJFROCQKTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O6/c1-5-11-25-18-24(19-32(45-4)35(25)46-22-34(42)39-28-14-8-6-12-23(28)2)21-38-41-36(40-29-15-9-7-13-26(29)37(41)43)33-20-27-30(44-3)16-10-17-31(27)47-33/h5-10,12-21H,1,11,22H2,2-4H3,(H,39,42).

What are the key properties of 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide?

2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 628.69 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126304481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).