methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate

C12H15ClO4 — CID 171863894

IUPACmethyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO4/c1-6-4-8(5-7(2)9(6)13)10(14)11(15)12(16)17-3/h4-5,10-11,14-15H,1-3H3
InChIKeyMOPKZBYTLOLZHN-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.52
Rot. Bonds3

About methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate

methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171863894) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
PubChem CID171863894
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Namemethyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C12H15ClO4/c1-6-4-8(5-7(2)9(6)13)10(14)11(15)12(16)17-3/h4-5,10-11,14-15H,1-3H3
InChIKeyMOPKZBYTLOLZHN-UHFFFAOYSA-N
XLogP1.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
CID 171864144
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoate
CID 171863889
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
methyl 3-(2,6-difluoro-4-pyridinyl)-2,3-dihydroxypropanoate
CID 171865158
methyl 3-(4-bromo-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171865169
methyl 2,3-dihydroxy-3-(3-hydroxyphenyl)propanoate
CID 171863514
methyl 2,3-dihydroxy-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171864012
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
ethyl 2,3-dihydroxy-3-(4-methoxy-3,5-dimethylphenyl)propanoate
CID 171866441
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate (CID 171863894) is methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(C)c(Cl)c(C)c1.
What is the InChIKey of methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is MOPKZBYTLOLZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-6-4-8(5-7(2)9(6)13)10(14)11(15)12(16)17-3/h4-5,10-11,14-15H,1-3H3.
What are the key properties of methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate?
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 258.70 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171863894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).