ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate

C13H15NO5 — CID 171897492

IUPACethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C13H15NO5/c1-2-19-12(17)6-11(16)13(18)8-3-4-10(15)9(5-8)7-14/h3-5,11,13,15-16,18H,2,6H2,1H3
InChIKeyMWEIOQAWWFYFIE-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.61
Rot. Bonds5

About ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate

ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate (PubChem CID 171897492) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
PubChem CID171897492
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Nameethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(O)c(C#N)c1
InChIInChI=1S/C13H15NO5/c1-2-19-12(17)6-11(16)13(18)8-3-4-10(15)9(5-8)7-14/h3-5,11,13,15-16,18H,2,6H2,1H3
InChIKeyMWEIOQAWWFYFIE-UHFFFAOYSA-N
XLogP0.61
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
methyl 4-(4-amino-3-cyanophenyl)-3,4-dihydroxybutanoate
CID 171895559
ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897347
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830168
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate (CID 171897492) is ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(O)c(C#N)c1.
What is the InChIKey of ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
The InChIKey is MWEIOQAWWFYFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-19-12(17)6-11(16)13(18)8-3-4-10(15)9(5-8)7-14/h3-5,11,13,15-16,18H,2,6H2,1H3.
What are the key properties of ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate has a molecular weight of 265.26 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).