methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate

C13H13Cl2NO4 — CID 67005260

IUPACmethyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate
SMILESCOC(=O)CCC1OC(=O)NC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO4/c1-19-11(17)5-4-10-12(16-13(18)20-10)7-2-3-8(14)9(15)6-7/h2-3,6,10,12H,4-5H2,1H3,(H,16,18)
InChIKeyPNGSKQCIBWUAHJ-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.10
Rot. Bonds4

About methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 67005260) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate
PubChem CID67005260
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Namemethyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate
SMILESCOC(=O)CCC1OC(=O)NC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO4/c1-19-11(17)5-4-10-12(16-13(18)20-10)7-2-3-8(14)9(15)6-7/h2-3,6,10,12H,4-5H2,1H3,(H,16,18)
InChIKeyPNGSKQCIBWUAHJ-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The IUPAC name of methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 67005260) is methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CCC1OC(=O)NC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The InChIKey is PNGSKQCIBWUAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-19-11(17)5-4-10-12(16-13(18)20-10)7-2-3-8(14)9(15)6-7/h2-3,6,10,12H,4-5H2,1H3,(H,16,18).
What are the key properties of methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate?
methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 318.16 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 67005260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).