ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate

C13H16ClFO4 — CID 171897230

IUPACethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(C)c(Cl)cc1F
InChIInChI=1S/C13H16ClFO4/c1-3-19-12(17)6-11(16)13(18)8-4-7(2)9(14)5-10(8)15/h4-5,11,13,16,18H,3,6H2,1-2H3
InChIKeyMJXQGUXHOCJXBC-UHFFFAOYSA-N
MW290.72 g/mol
LogP2.14
Rot. Bonds5

About ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate

ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171897230) has the molecular formula C13H16ClFO4 and a molecular weight of 290.72 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
PubChem CID171897230
Molecular FormulaC13H16ClFO4
Molecular Weight290.72 g/mol
Exact Mass290.07
IUPAC Nameethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(C)c(Cl)cc1F
InChIInChI=1S/C13H16ClFO4/c1-3-19-12(17)6-11(16)13(18)8-4-7(2)9(14)5-10(8)15/h4-5,11,13,16,18H,3,6H2,1-2H3
InChIKeyMJXQGUXHOCJXBC-UHFFFAOYSA-N
XLogP2.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2,5-difluorobenzoic acid
CID 171897959
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
ethyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171897215
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
ethyl 4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898262
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897865
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate (CID 171897230) is ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(C)c(Cl)cc1F.
What is the InChIKey of ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is MJXQGUXHOCJXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO4/c1-3-19-12(17)6-11(16)13(18)8-4-7(2)9(14)5-10(8)15/h4-5,11,13,16,18H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 290.72 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).