methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate

C14H13Cl2NO3 — CID 22176607

IUPACmethyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(C)C
InChIInChI=1S/C14H13Cl2NO3/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3
InChIKeyJEZLCCYWLZURAL-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.56
Rot. Bonds3

About methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate

methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate (PubChem CID 22176607) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
PubChem CID22176607
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Namemethyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(C)C
InChIInChI=1S/C14H13Cl2NO3/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3
InChIKeyJEZLCCYWLZURAL-UHFFFAOYSA-N
XLogP4.56
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 3-(2,6-dichlorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 2726491
(1Z)-2,6-dichloro-N-hydroxybenzenecarboximidoyl chloride;methane;methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate;methyl 4-methyl-3-oxopentanoate
CID 172947391
ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 142332307
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
CID 69143691
methyl 3-(2,6-dichlorophenyl)-5-[(3-methoxycarbonylbenzoyl)amino]-1,2-oxazole-4-carboxylate
CID 108746352
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-thiazole-4-carboxylate
CID 141390036
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
3-(2,6-dichlorophenyl)-4-methyl-5-propan-2-yl-1,2-oxazole;ethane
CID 142343393
methyl 3-(2,6-dichlorophenyl)-5-(ethylcarbamothioylamino)-1,2-oxazole-4-carboxylate
CID 108783853
methyl 3-(2,6-dichlorophenyl)-5-[[3-(2-methylpropoxy)benzoyl]amino]-1,2-oxazole-4-carboxylate
CID 108746239
3-(2-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 118060324

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate (CID 22176607) is methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(C)C.
What is the InChIKey of methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate?
The InChIKey is JEZLCCYWLZURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3.
What are the key properties of methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate?
methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate has a molecular weight of 314.17 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 22176607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).