6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

C47H40N6O2 — CID 15233930

About 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 15233930) has the molecular formula C47H40N6O2 and a molecular weight of 720.88 g/mol. Its IUPAC name is 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
• PubChem CID: 15233930
• Molecular Formula: C47H40N6O2
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.32
• IUPAC Name: 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(C(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H40N6O2/c1-3-4-24-44-48-43-30-29-36(33(2)54)31-42(43)46(55)52(44)32-34-25-27-35(28-26-34)40-22-14-15-23-41(40)45-49-50-51-53(45)47(37-16-8-5-9-17-37,38-18-10-6-11-19-38)39-20-12-7-13-21-39/h5-23,25-31H,3-4,24,32H2,1-2H3
• InChIKey: VIXXMGIPTJIWDK-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 95.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?

The IUPAC name of 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 15233930) is 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

What is the SMILES notation for 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?

The canonical SMILES for 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2ccc(C(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?

The InChIKey is VIXXMGIPTJIWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N6O2/c1-3-4-24-44-48-43-30-29-36(33(2)54)31-42(43)46(55)52(44)32-34-25-27-35(28-26-34)40-22-14-15-23-41(40)45-49-50-51-53(45)47(37-16-8-5-9-17-37,38-18-10-6-11-19-38)39-20-12-7-13-21-39/h5-23,25-31H,3-4,24,32H2,1-2H3.

What are the key properties of 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one?

6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 720.88 g/mol, XLogP of 9.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 15233930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).