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

C24H25BrClN3O5 — CID 126333458

IUPACethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OCC
InChIInChI=1S/C24H25BrClN3O5/c1-4-6-7-21-28-19-9-8-16(25)11-18(19)24(31)29(21)27-13-15-10-17(26)12-20(32-3)23(15)34-14-22(30)33-5-2/h8-13H,4-7,14H2,1-3H3
InChIKeySCQLYOAWZZPQGF-UHFFFAOYSA-N
MW550.84 g/mol
LogP4.99
Rot. Bonds10

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

ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate (PubChem CID 126333458) has the molecular formula C24H25BrClN3O5 and a molecular weight of 550.84 g/mol. Its IUPAC name is ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
PubChem CID126333458
Molecular FormulaC24H25BrClN3O5
Molecular Weight550.84 g/mol
Exact Mass549.07
IUPAC Nameethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OCC
InChIInChI=1S/C24H25BrClN3O5/c1-4-6-7-21-28-19-9-8-16(25)11-18(19)24(31)29(21)27-13-15-10-17(26)12-20(32-3)23(15)34-14-22(30)33-5-2/h8-13H,4-7,14H2,1-3H3
InChIKeySCQLYOAWZZPQGF-UHFFFAOYSA-N
XLogP4.99
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.84
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126319218
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126328931
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126323720
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126333338
propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126325640
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317232
methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126329987
ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126309522
methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126343544
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126288439
methyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126338391
ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126331438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate (CID 126333458) is ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?
The InChIKey is SCQLYOAWZZPQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClN3O5/c1-4-6-7-21-28-19-9-8-16(25)11-18(19)24(31)29(21)27-13-15-10-17(26)12-20(32-3)23(15)34-14-22(30)33-5-2/h8-13H,4-7,14H2,1-3H3.
What are the key properties of ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate?
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate has a molecular weight of 550.84 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126333458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).