methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate

C13H12ClNO4 — CID 118093352

IUPACmethyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1-c1c(C)noc1CO
InChIInChI=1S/C13H12ClNO4/c1-7-12(11(6-16)19-15-7)9-4-3-8(14)5-10(9)13(17)18-2/h3-5,16H,6H2,1-2H3
InChIKeyYJTTXRIXZJIVIN-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.58
Rot. Bonds3

About methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate

methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate (PubChem CID 118093352) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate
PubChem CID118093352
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Namemethyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1-c1c(C)noc1CO
InChIInChI=1S/C13H12ClNO4/c1-7-12(11(6-16)19-15-7)9-4-3-8(14)5-10(9)13(17)18-2/h3-5,16H,6H2,1-2H3
InChIKeyYJTTXRIXZJIVIN-UHFFFAOYSA-N
XLogP2.58
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate
CID 118093374
methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate
CID 118100364
methyl 5-chloro-2-trimethylsilylbenzoate
CID 175229635
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 6-(4-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 9120689
methyl 2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-6-methoxypyridine-3-carboxylate
CID 67990153
[4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate
CID 86666712
methyl 4-chloro-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
CID 47021954
methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate
CID 102257391
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate
CID 629949
methyl 4-(4-chloro-2-fluorophenyl)-6-methylpyridine-3-carboxylate
CID 86695958

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate?
The IUPAC name of methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate (CID 118093352) is methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate?
The canonical SMILES for methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate is COC(=O)c1cc(Cl)ccc1-c1c(C)noc1CO.
What is the InChIKey of methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate?
The InChIKey is YJTTXRIXZJIVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-7-12(11(6-16)19-15-7)9-4-3-8(14)5-10(9)13(17)18-2/h3-5,16H,6H2,1-2H3.
What are the key properties of methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate?
methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate has a molecular weight of 281.69 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate is sourced from PubChem (CID 118093352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).