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

C13H15NO4 — CID 171895641

IUPACmethyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H15NO4/c1-8-5-9(3-4-10(8)7-14)13(17)11(15)6-12(16)18-2/h3-5,11,13,15,17H,6H2,1-2H3
InChIKeyLNOIMPQSURIZFN-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.82
Rot. Bonds4

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

methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171895641) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
PubChem CID171895641
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H15NO4/c1-8-5-9(3-4-10(8)7-14)13(17)11(15)6-12(16)18-2/h3-5,11,13,15,17H,6H2,1-2H3
InChIKeyLNOIMPQSURIZFN-UHFFFAOYSA-N
XLogP0.82
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-(4-cyano-3-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

methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
CID 171895559
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-(3-cyano-5-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896231
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate (CID 171895641) is methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(C#N)c(C)c1.
What is the InChIKey of methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is LNOIMPQSURIZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-5-9(3-4-10(8)7-14)13(17)11(15)6-12(16)18-2/h3-5,11,13,15,17H,6H2,1-2H3.
What are the key properties of methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate?
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 249.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).