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

C50H42N6O3 — CID 19099541

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

2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 19099541) has the molecular formula C50H42N6O3 and a molecular weight of 774.93 g/mol. Its IUPAC name is 2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
• PubChem CID: 19099541
• Molecular Formula: C50H42N6O3
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.33
• IUPAC Name: 2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(COc3ccoc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C50H42N6O3/c1-2-3-23-47-51-46-29-26-37(34-59-42-30-31-58-35-42)32-45(46)49(57)55(47)33-36-24-27-38(28-25-36)43-21-13-14-22-44(43)48-52-53-54-56(48)50(39-15-7-4-8-16-39,40-17-9-5-10-18-40)41-19-11-6-12-20-41/h4-22,24-32,35H,2-3,23,33-34H2,1H3
• InChIKey: PKDQPHIMRCUYLO-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 100.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one (CID 19099541) is 2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one.

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

The canonical SMILES for 2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is CCCCc1nc2ccc(COc3ccoc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is PKDQPHIMRCUYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N6O3/c1-2-3-23-47-51-46-29-26-37(34-59-42-30-31-58-35-42)32-45(46)49(57)55(47)33-36-24-27-38(28-25-36)43-21-13-14-22-44(43)48-52-53-54-56(48)50(39-15-7-4-8-16-39,40-17-9-5-10-18-40)41-19-11-6-12-20-41/h4-22,24-32,35H,2-3,23,33-34H2,1H3.

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

2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 774.93 g/mol, XLogP of 10.12, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-(furan-3-yloxymethyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 19099541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).