dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate

C13H9Cl2NO5 — CID 102953675

IUPACdimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)oc1C(=O)OC
InChIInChI=1S/C13H9Cl2NO5/c1-19-12(17)9-10(13(18)20-2)21-11(16-9)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3
InChIKeyNLWHONOQKQZIAN-UHFFFAOYSA-N
MW330.12 g/mol
LogP3.22
Rot. Bonds3

About dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate

dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate (PubChem CID 102953675) has the molecular formula C13H9Cl2NO5 and a molecular weight of 330.12 g/mol. Its IUPAC name is dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
PubChem CID102953675
Molecular FormulaC13H9Cl2NO5
Molecular Weight330.12 g/mol
Exact Mass328.99
IUPAC Namedimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)oc1C(=O)OC
InChIInChI=1S/C13H9Cl2NO5/c1-19-12(17)9-10(13(18)20-2)21-11(16-9)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3
InChIKeyNLWHONOQKQZIAN-UHFFFAOYSA-N
XLogP3.22
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370946
dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953733
dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953735
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
dimethyl 2-(5-methylfuran-3-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953751
dimethyl 2-(3-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953608
dimethyl 2-(3-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953612
dimethyl 2-(2-chloro-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953690
methyl 6-chloro-3-(3,4-dichlorophenyl)pyridine-2-carboxylate
CID 133088044
dimethyl 2-(5-bromofuran-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953719
dimethyl 2-(2,6-difluorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953652
dimethyl 2-(5-methyl-1,2-oxazol-3-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953712

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate (CID 102953675) is dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate is COC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)oc1C(=O)OC.
What is the InChIKey of dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate?
The InChIKey is NLWHONOQKQZIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO5/c1-19-12(17)9-10(13(18)20-2)21-11(16-9)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3.
What are the key properties of dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate?
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate has a molecular weight of 330.12 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 102953675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).