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

C31H28N4O6 — CID 126288810

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

2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide (PubChem CID 126288810) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is 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: 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide
• PubChem CID: 126288810
• Molecular Formula: C31H28N4O6
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.20
• IUPAC Name: 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(N)=O
• InChI: InChI=1S/C31H28N4O6/c1-4-9-20-14-19(15-26(39-5-2)29(20)40-18-28(32)36)17-33-35-30(34-23-11-7-6-10-21(23)31(35)37)27-16-22-24(38-3)12-8-13-25(22)41-27/h4,6-8,10-17H,1,5,9,18H2,2-3H3,(H2,32,36)
• InChIKey: NNKQKGHQEZJPMR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 131.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	4.69
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-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide?

The IUPAC name of 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-prop-2-enylphenoxy]acetamide (CID 126288810) is 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 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 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(N)=O.

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

The InChIKey is NNKQKGHQEZJPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6/c1-4-9-20-14-19(15-26(39-5-2)29(20)40-18-28(32)36)17-33-35-30(34-23-11-7-6-10-21(23)31(35)37)27-16-22-24(38-3)12-8-13-25(22)41-27/h4,6-8,10-17H,1,5,9,18H2,2-3H3,(H2,32,36).

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

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 552.59 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 126288810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).