2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C36H31N3O4 — CID 126287720

About 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126287720) has the molecular formula C36H31N3O4 and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126287720
• Molecular Formula: C36H31N3O4
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc(C)c1
• InChI: InChI=1S/C36H31N3O4/c1-4-11-28-19-26(20-32(41-5-2)34(28)42-23-25-13-10-12-24(3)18-25)22-37-39-35(33-21-27-14-6-9-17-31(27)43-33)38-30-16-8-7-15-29(30)36(39)40/h4,6-10,12-22H,1,5,11,23H2,2-3H3
• InChIKey: DXOIUYUYPVWFJR-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126287720) is 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc(C)c1.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is DXOIUYUYPVWFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O4/c1-4-11-28-19-26(20-32(41-5-2)34(28)42-23-25-13-10-12-24(3)18-25)22-37-39-35(33-21-27-14-6-9-17-31(27)43-33)38-30-16-8-7-15-29(30)36(39)40/h4,6-10,12-22H,1,5,11,23H2,2-3H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 569.66 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126287720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).