3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C32H33Br2N3O4 — CID 126309978

About 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126309978) has the molecular formula C32H33Br2N3O4 and a molecular weight of 683.44 g/mol. Its IUPAC name is 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126309978
• Molecular Formula: C32H33Br2N3O4
• Molecular Weight: 683.44 g/mol
• Exact Mass: 681.08
• IUPAC Name: 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: C=CCOc1c(OCC)cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c(Br)c1Br
• InChI: InChI=1S/C32H33Br2N3O4/c1-7-14-41-30-27(40-9-3)16-21(28(33)29(30)34)18-35-37-31(36-25-13-11-10-12-22(25)32(37)38)24-17-23(19(4)5)26(39-8-2)15-20(24)6/h7,10-13,15-19H,1,8-9,14H2,2-6H3
• InChIKey: IDKDJPVWLMMKJO-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.44
LogP ≤ 5	8.26
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 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126309978) is 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is C=CCOc1c(OCC)cc(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)c(Br)c1Br.

What is the InChIKey of 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is IDKDJPVWLMMKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Br2N3O4/c1-7-14-41-30-27(40-9-3)16-21(28(33)29(30)34)18-35-37-31(36-25-13-11-10-12-22(25)32(37)38)24-17-23(19(4)5)26(39-8-2)15-20(24)6/h7,10-13,15-19H,1,8-9,14H2,2-6H3.

What are the key properties of 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 683.44 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126309978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).