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

C37H31ClN4O6 — CID 126283590

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

N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide (PubChem CID 126283590) has the molecular formula C37H31ClN4O6 and a molecular weight of 663.13 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide
• PubChem CID: 126283590
• Molecular Formula: C37H31ClN4O6
• Molecular Weight: 663.13 g/mol
• Exact Mass: 662.19
• IUPAC Name: N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C37H31ClN4O6/c1-4-9-24-18-23(19-32(46-5-2)35(24)47-22-34(43)40-26-16-14-25(38)15-17-26)21-39-42-36(41-29-11-7-6-10-27(29)37(42)44)33-20-28-30(45-3)12-8-13-31(28)48-33/h4,6-8,10-21H,1,5,9,22H2,2-3H3,(H,40,43)
• InChIKey: AGGZFLZRBYDTLE-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.13
LogP ≤ 5	7.50
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 N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide (CID 126283590) is N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide is C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is AGGZFLZRBYDTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClN4O6/c1-4-9-24-18-23(19-32(46-5-2)35(24)47-22-34(43)40-26-16-14-25(38)15-17-26)21-39-42-36(41-29-11-7-6-10-27(29)37(42)44)33-20-28-30(45-3)12-8-13-31(28)48-33/h4,6-8,10-21H,1,5,9,22H2,2-3H3,(H,40,43).

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

N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide has a molecular weight of 663.13 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide is sourced from PubChem (CID 126283590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).