methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate

C21H18Br2ClN3O4 — CID 126343544

IUPACmethyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C21H18Br2ClN3O4/c1-3-4-18-26-17-6-5-13(22)8-15(17)21(29)27(18)25-10-12-7-14(24)9-16(23)20(12)31-11-19(28)30-2/h5-10H,3-4,11H2,1-2H3
InChIKeyYGAHTCFDCXYHGI-UHFFFAOYSA-N
MW571.65 g/mol
LogP4.96
Rot. Bonds7

About methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate

methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate (PubChem CID 126343544) has the molecular formula C21H18Br2ClN3O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
PubChem CID126343544
Molecular FormulaC21H18Br2ClN3O4
Molecular Weight571.65 g/mol
Exact Mass568.94
IUPAC Namemethyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C21H18Br2ClN3O4/c1-3-4-18-26-17-6-5-13(22)8-15(17)21(29)27(18)25-10-12-7-14(24)9-16(23)20(12)31-11-19(28)30-2/h5-10H,3-4,11H2,1-2H3
InChIKeyYGAHTCFDCXYHGI-UHFFFAOYSA-N
XLogP4.96
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.65
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126318724
methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126330454
6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328086
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 126322576
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126328776
methyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126338391
methyl 2-[5-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126327605
methyl 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]acetate
CID 126321176
methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate
CID 126298711
methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126329987
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetate
CID 126333458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate (CID 126343544) is methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate?
The InChIKey is YGAHTCFDCXYHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2ClN3O4/c1-3-4-18-26-17-6-5-13(22)8-15(17)21(29)27(18)25-10-12-7-14(24)9-16(23)20(12)31-11-19(28)30-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate?
methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate has a molecular weight of 571.65 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate is sourced from PubChem (CID 126343544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).