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

C26H27BrClN3O5 — CID 126321813

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

methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate (PubChem CID 126321813) has the molecular formula C26H27BrClN3O5 and a molecular weight of 576.88 g/mol. Its IUPAC name is methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
• PubChem CID: 126321813
• Molecular Formula: C26H27BrClN3O5
• Molecular Weight: 576.88 g/mol
• Exact Mass: 575.08
• IUPAC Name: methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC
• InChI: InChI=1S/C26H27BrClN3O5/c1-3-35-22-12-16(11-20(28)24(22)36-15-23(32)34-2)14-29-31-25(17-7-5-4-6-8-17)30-21-10-9-18(27)13-19(21)26(31)33/h9-14,17H,3-8,15H2,1-2H3
• InChIKey: WIHWKQLWBSPQBG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.88
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate (CID 126321813) is methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC.

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

The InChIKey is WIHWKQLWBSPQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O5/c1-3-35-22-12-16(11-20(28)24(22)36-15-23(32)34-2)14-29-31-25(17-7-5-4-6-8-17)30-21-10-9-18(27)13-19(21)26(31)33/h9-14,17H,3-8,15H2,1-2H3.

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

methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate has a molecular weight of 576.88 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126321813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).