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

C23H23BrClN3O4 — CID 126328931

IUPACethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OCC
InChIInChI=1S/C23H23BrClN3O4/c1-3-5-6-21-27-19-9-7-16(24)12-18(19)23(30)28(21)26-13-15-11-17(25)8-10-20(15)32-14-22(29)31-4-2/h7-13H,3-6,14H2,1-2H3
InChIKeyLCACSSQTRWYSQS-UHFFFAOYSA-N
MW520.81 g/mol
LogP4.98
Rot. Bonds9

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

ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate (PubChem CID 126328931) has the molecular formula C23H23BrClN3O4 and a molecular weight of 520.81 g/mol. Its IUPAC name is ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
PubChem CID126328931
Molecular FormulaC23H23BrClN3O4
Molecular Weight520.81 g/mol
Exact Mass519.06
IUPAC Nameethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OCC
InChIInChI=1S/C23H23BrClN3O4/c1-3-5-6-21-27-19-9-7-16(24)12-18(19)23(30)28(21)26-13-15-11-17(25)8-10-20(15)32-14-22(29)31-4-2/h7-13H,3-6,14H2,1-2H3
InChIKeyLCACSSQTRWYSQS-UHFFFAOYSA-N
XLogP4.98
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.81
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126333458
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319284
ethyl 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126319218
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126320001
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327828
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126331266
6-bromo-2-butyl-3-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325375
ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126331438
2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid
CID 126328841
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126320864
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate (CID 126328931) is ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate?
The InChIKey is LCACSSQTRWYSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN3O4/c1-3-5-6-21-27-19-9-7-16(24)12-18(19)23(30)28(21)26-13-15-11-17(25)8-10-20(15)32-14-22(29)31-4-2/h7-13H,3-6,14H2,1-2H3.
What are the key properties of ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate?
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate has a molecular weight of 520.81 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-chlorophenoxy]acetate is sourced from PubChem (CID 126328931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).