2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile

C30H25Br2ClN4O3 — CID 126317674

About 2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile

2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126317674) has the molecular formula C30H25Br2ClN4O3 and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126317674
• Molecular Formula: C30H25Br2ClN4O3
• Molecular Weight: 684.82 g/mol
• Exact Mass: 682.00
• IUPAC Name: 2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N
• InChI: InChI=1S/C30H25Br2ClN4O3/c1-39-25-13-21(26(32)27(33)28(25)40-17-20-10-6-5-9-19(20)15-34)16-35-37-29(18-7-3-2-4-8-18)36-24-12-11-22(31)14-23(24)30(37)38/h5-6,9-14,16,18H,2-4,7-8,17H2,1H3
• InChIKey: GSWDCOCMPIBVRL-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	7.96
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-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile (CID 126317674) is 2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccccc1C#N.

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

The InChIKey is GSWDCOCMPIBVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Br2ClN4O3/c1-39-25-13-21(26(32)27(33)28(25)40-17-20-10-6-5-9-19(20)15-34)16-35-37-29(18-7-3-2-4-8-18)36-24-12-11-22(31)14-23(24)30(37)38/h5-6,9-14,16,18H,2-4,7-8,17H2,1H3.

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

2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 684.82 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126317674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).