methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate

C12H15ClO4 — CID 171895113

IUPACmethyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H15ClO4/c1-7-5-8(3-4-9(7)13)12(16)10(14)6-11(15)17-2/h3-5,10,12,14,16H,6H2,1-2H3
InChIKeyRRODUEOWOMKNAN-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.61
Rot. Bonds4

About methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate

methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895113) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
PubChem CID171895113
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Namemethyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C12H15ClO4/c1-7-5-8(3-4-9(7)13)12(16)10(14)6-11(15)17-2/h3-5,10,12,14,16H,6H2,1-2H3
InChIKeyRRODUEOWOMKNAN-UHFFFAOYSA-N
XLogP1.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-(3-bromo-4-chlorophenyl)-4-hydroxy-3-methylbutanoate
CID 83230986
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate
CID 171896381
methyl 2-amino-2-(4-chloro-3-methylphenyl)acetate
CID 130059187
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate (CID 171895113) is methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(Cl)c(C)c1.
What is the InChIKey of methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is RRODUEOWOMKNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-7-5-8(3-4-9(7)13)12(16)10(14)6-11(15)17-2/h3-5,10,12,14,16H,6H2,1-2H3.
What are the key properties of methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate?
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 258.70 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).