[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

C16H15Cl2NO4 — CID 46818311

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2NO4/c1-8(2)15-14(9(3)19-23-15)16(21)22-7-13(20)11-5-4-10(17)6-12(11)18/h4-6,8H,7H2,1-3H3
InChIKeyJUTGKOHFGNFDGM-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.45
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 46818311) has the molecular formula C16H15Cl2NO4 and a molecular weight of 356.21 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID46818311
Molecular FormulaC16H15Cl2NO4
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C(C)C)c1C(=O)OCC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2NO4/c1-8(2)15-14(9(3)19-23-15)16(21)22-7-13(20)11-5-4-10(17)6-12(11)18/h4-6,8H,7H2,1-3H3
InChIKeyJUTGKOHFGNFDGM-UHFFFAOYSA-N
XLogP4.45
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 46818311) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is Cc1noc(C(C)C)c1C(=O)OCC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is JUTGKOHFGNFDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4/c1-8(2)15-14(9(3)19-23-15)16(21)22-7-13(20)11-5-4-10(17)6-12(11)18/h4-6,8H,7H2,1-3H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 356.21 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 46818311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).