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

C24H24Br2ClN3O5 — CID 126306255

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

methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate (PubChem CID 126306255) has the molecular formula C24H24Br2ClN3O5 and a molecular weight of 629.73 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
• PubChem CID: 126306255
• Molecular Formula: C24H24Br2ClN3O5
• Molecular Weight: 629.73 g/mol
• Exact Mass: 626.98
• IUPAC Name: methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)OC
• InChI: InChI=1S/C24H24Br2ClN3O5/c1-6-34-17-9-13(19(26)20(27)21(17)35-12-18(31)33-5)11-28-30-22(32)15-10-14(25)7-8-16(15)29-23(30)24(2,3)4/h7-11H,6,12H2,1-5H3
• InChIKey: UTCUYTMNUGPXFZ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	5.71
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-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate?

The IUPAC name of methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate (CID 126306255) is methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate.

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

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

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

The InChIKey is UTCUYTMNUGPXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2ClN3O5/c1-6-34-17-9-13(19(26)20(27)21(17)35-12-18(31)33-5)11-28-30-22(32)15-10-14(25)7-8-16(15)29-23(30)24(2,3)4/h7-11H,6,12H2,1-5H3.

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

methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate has a molecular weight of 629.73 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126306255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).