benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C20H20BrNO5 — CID 54210680

IUPACbenzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOc1cc(Br)c(C2OC(C)=NC2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C20H20BrNO5/c1-12-22-18(20(23)26-11-13-7-5-4-6-8-13)19(27-12)14-9-16(24-2)17(25-3)10-15(14)21/h4-10,18-19H,11H2,1-3H3
InChIKeyPVSOQLFTKQXPJU-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.07
Rot. Bonds6

About benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 54210680) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID54210680
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Namebenzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOc1cc(Br)c(C2OC(C)=NC2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C20H20BrNO5/c1-12-22-18(20(23)26-11-13-7-5-4-6-8-13)19(27-12)14-9-16(24-2)17(25-3)10-15(14)21/h4-10,18-19H,11H2,1-3H3
InChIKeyPVSOQLFTKQXPJU-UHFFFAOYSA-N
XLogP4.07
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139711393
benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762809
ethyl 5-(2-bromo-4,5-dimethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66204897
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
ethyl 5-(4-methoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762859
benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762765
benzyl 5-(6-bromo-2-ethyl-1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139751058
benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
CID 157346143
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 991096
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl N-(4-bromo-2,6-dimethoxyphenyl)carbamate
CID 22933103

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 54210680) is benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is COc1cc(Br)c(C2OC(C)=NC2C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is PVSOQLFTKQXPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-12-22-18(20(23)26-11-13-7-5-4-6-8-13)19(27-12)14-9-16(24-2)17(25-3)10-15(14)21/h4-10,18-19H,11H2,1-3H3.
What are the key properties of benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 434.29 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 54210680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).