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

C32H29N3O5 — CID 126295478

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

3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126295478) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126295478
• Molecular Formula: C32H29N3O5
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.21
• IUPAC Name: 3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: C=CCOc1c(CC=C)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC
• InChI: InChI=1S/C32H29N3O5/c1-5-11-22-17-21(18-28(38-7-3)30(22)39-16-6-2)20-33-35-31(34-25-13-9-8-12-23(25)32(35)36)29-19-24-26(37-4)14-10-15-27(24)40-29/h5-6,8-10,12-15,17-20H,1-2,7,11,16H2,3-4H3
• InChIKey: LZAVYBRXOSVMAZ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 88.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126295478) is 3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is C=CCOc1c(CC=C)cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1OCC.

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

The InChIKey is LZAVYBRXOSVMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5/c1-5-11-22-17-21(18-28(38-7-3)30(22)39-16-6-2)20-33-35-31(34-25-13-9-8-12-23(25)32(35)36)29-19-24-26(37-4)14-10-15-27(24)40-29/h5-6,8-10,12-15,17-20H,1-2,7,11,16H2,3-4H3.

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

3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 535.60 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126295478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).