methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate

C14H15NO5 — CID 171871232

IUPACmethyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C14H15NO5/c1-20-13(18)7-6-11(16)9-2-4-10(5-3-9)14(19)12(17)8-15/h2-5,12,14,17,19H,6-7H2,1H3
InChIKeyYKGXHVSAJRQGQN-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.74
Rot. Bonds6

About methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate

methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate (PubChem CID 171871232) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
PubChem CID171871232
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C(O)C(O)C#N)cc1
InChIInChI=1S/C14H15NO5/c1-20-13(18)7-6-11(16)9-2-4-10(5-3-9)14(19)12(17)8-15/h2-5,12,14,17,19H,6-7H2,1H3
InChIKeyYKGXHVSAJRQGQN-UHFFFAOYSA-N
XLogP0.74
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300
2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile
CID 171870065
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate
CID 82550663
methyl 5-(2-cyano-1,2-dihydroxyethyl)pyridine-2-carboxylate
CID 171870683
4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870245

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate (CID 171871232) is methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(C(O)C(O)C#N)cc1.
What is the InChIKey of methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate?
The InChIKey is YKGXHVSAJRQGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-20-13(18)7-6-11(16)9-2-4-10(5-3-9)14(19)12(17)8-15/h2-5,12,14,17,19H,6-7H2,1H3.
What are the key properties of methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate?
methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate has a molecular weight of 277.28 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 171871232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).