3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one

C₃₃H₂₇N₃O₄ — CID 72669038

About 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one

3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (PubChem CID 72669038) has the molecular formula C₃₃H₂₇N₃O₄ and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
• PubChem CID: 72669038
• Molecular Formula: C₃₃H₂₇N₃O₄
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.20
• IUPAC Name: 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one
• SMILES: COc1cc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc(OC)c1OC
• InChI: InChI=1S/C33H27N3O4/c1-22-18-23(11-12-24-8-7-17-34-21-24)13-15-28(22)36-31(35-27-10-6-5-9-26(27)33(36)37)16-14-25-19-29(38-2)32(40-4)30(20-25)39-3/h5-10,13-21H,1-4H3
• InChIKey: WWHLTOXLDKOZGW-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The IUPAC name of 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one (CID 72669038) is 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one.

What is the SMILES notation for 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The canonical SMILES for 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is COc1cc(C=Cc2nc3ccccc3c(=O)n2-c2ccc(C#Cc3cccnc3)cc2C)cc(OC)c1OC.

What is the InChIKey of 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

The InChIKey is WWHLTOXLDKOZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4/c1-22-18-23(11-12-24-8-7-17-34-21-24)13-15-28(22)36-31(35-27-10-6-5-9-26(27)33(36)37)16-14-25-19-29(38-2)32(40-4)30(20-25)39-3/h5-10,13-21H,1-4H3.

What are the key properties of 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one?

3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one has a molecular weight of 529.60 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 72669038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 72669038 — identifiers, structure, computed properties (public domain)

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