methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate

C11H13ClO4 — CID 171863615

IUPACmethyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H13ClO4/c1-6-3-4-7(5-8(6)12)9(13)10(14)11(15)16-2/h3-5,9-10,13-14H,1-2H3
InChIKeyHUDKJKGKYSIKFD-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.22
Rot. Bonds3

About methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate

methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171863615) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
PubChem CID171863615
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Namemethyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H13ClO4/c1-6-3-4-7(5-8(6)12)9(13)10(14)11(15)16-2/h3-5,9-10,13-14H,1-2H3
InChIKeyHUDKJKGKYSIKFD-UHFFFAOYSA-N
XLogP1.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-chloro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 106818489
methyl 3-(4-amino-3,5-dichlorophenyl)-2,3-dihydroxypropanoate
CID 171864144
methyl 3-(4-chloro-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171863894
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
CID 171864068
2-amino-4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864523
methyl 3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoate
CID 171863889
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 2-(3-chloro-4-methylphenyl)hexanoate
CID 107560881
3-amino-1-(3-chloro-4-methylphenyl)propane-1,2-diol
CID 170827605
methyl 3-(2-chloro-5-methylphenyl)-2,3-dihydroxypropanoate
CID 171863608

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate (CID 171863615) is methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is HUDKJKGKYSIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6-3-4-7(5-8(6)12)9(13)10(14)11(15)16-2/h3-5,9-10,13-14H,1-2H3.
What are the key properties of methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate?
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 244.67 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171863615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).