ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate

C24H24BrCl2N3O4 — CID 126315309

About ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate

ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate (PubChem CID 126315309) has the molecular formula C24H24BrCl2N3O4 and a molecular weight of 569.28 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
• PubChem CID: 126315309
• Molecular Formula: C24H24BrCl2N3O4
• Molecular Weight: 569.28 g/mol
• Exact Mass: 567.03
• IUPAC Name: ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OCC)c(Cl)c1
• InChI: InChI=1S/C24H24BrCl2N3O4/c1-4-6-7-21-29-20-9-8-16(25)12-17(20)23(31)30(21)28-13-15-10-18(26)22(19(27)11-15)34-14(3)24(32)33-5-2/h8-14H,4-7H2,1-3H3/t14-/m1/s1
• InChIKey: CGTQCYWOAHMARR-CQSZACIVSA-N
• XLogP: 6.02
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.28
LogP ≤ 5	6.02
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 ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate (CID 126315309) is ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)OCC)c(Cl)c1.

What is the InChIKey of ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?

The InChIKey is CGTQCYWOAHMARR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24BrCl2N3O4/c1-4-6-7-21-29-20-9-8-16(25)12-17(20)23(31)30(21)28-13-15-10-18(26)22(19(27)11-15)34-14(3)24(32)33-5-2/h8-14H,4-7H2,1-3H3/t14-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate?

ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate has a molecular weight of 569.28 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate is sourced from PubChem (CID 126315309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).