propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate

C25H27BrClN3O5 — CID 126325640

About propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate

propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 126325640) has the molecular formula C25H27BrClN3O5 and a molecular weight of 564.86 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
• PubChem CID: 126325640
• Molecular Formula: C25H27BrClN3O5
• Molecular Weight: 564.86 g/mol
• Exact Mass: 563.08
• IUPAC Name: propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC(C)C)c(OC)c1
• InChI: InChI=1S/C25H27BrClN3O5/c1-5-6-7-22-29-20-9-8-17(26)12-18(20)25(32)30(22)28-13-16-10-19(27)24(21(11-16)33-4)34-14-23(31)35-15(2)3/h8-13,15H,5-7,14H2,1-4H3
• InChIKey: HCGKAANEWIMTMC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.86
LogP ≤ 5	5.38
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 propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate (CID 126325640) is propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC(C)C)c(OC)c1.

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

The InChIKey is HCGKAANEWIMTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClN3O5/c1-5-6-7-22-29-20-9-8-17(26)12-18(20)25(32)30(22)28-13-16-10-19(27)24(21(11-16)33-4)34-14-23(31)35-15(2)3/h8-13,15H,5-7,14H2,1-4H3.

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

propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 564.86 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126325640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).