2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile

C31H29BrN4O3 — CID 126305986

About 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile

2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126305986) has the molecular formula C31H29BrN4O3 and a molecular weight of 585.50 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126305986
• Molecular Formula: C31H29BrN4O3
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.14
• IUPAC Name: 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1C#N
• InChI: InChI=1S/C31H29BrN4O3/c1-2-38-28-16-24(26(32)17-29(28)39-20-23-13-7-6-12-22(23)18-33)19-34-36-30(21-10-4-3-5-11-21)35-27-15-9-8-14-25(27)31(36)37/h6-9,12-17,19,21H,2-5,10-11,20H2,1H3
• InChIKey: VPUIEUXIZBTDPL-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 126305986) is 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The InChIKey is VPUIEUXIZBTDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O3/c1-2-38-28-16-24(26(32)17-29(28)39-20-23-13-7-6-12-22(23)18-33)19-34-36-30(21-10-4-3-5-11-21)35-27-15-9-8-14-25(27)31(36)37/h6-9,12-17,19,21H,2-5,10-11,20H2,1H3.

What are the key properties of 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?

2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 585.50 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126305986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).