2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

C33H31BrN4O3 — CID 126322004

About 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile

2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (PubChem CID 126322004) has the molecular formula C33H31BrN4O3 and a molecular weight of 611.54 g/mol. Its IUPAC name is 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
• PubChem CID: 126322004
• Molecular Formula: C33H31BrN4O3
• Molecular Weight: 611.54 g/mol
• Exact Mass: 610.16
• IUPAC Name: 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
• SMILES: C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1C#N
• InChI: InChI=1S/C33H31BrN4O3/c1-3-9-24-16-22(17-30(40-2)31(24)41-21-26-13-8-7-12-25(26)19-35)20-36-38-32(23-10-5-4-6-11-23)37-29-15-14-27(34)18-28(29)33(38)39/h3,7-8,12-18,20,23H,1,4-6,9-11,21H2,2H3
• InChIKey: OSXNDVVNERYSAJ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	7.28
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 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile (CID 126322004) is 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

The InChIKey is OSXNDVVNERYSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN4O3/c1-3-9-24-16-22(17-30(40-2)31(24)41-21-26-13-8-7-12-25(26)19-35)20-36-38-32(23-10-5-4-6-11-23)37-29-15-14-27(34)18-28(29)33(38)39/h3,7-8,12-18,20,23H,1,4-6,9-11,21H2,2H3.

What are the key properties of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile?

2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile has a molecular weight of 611.54 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126322004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).