ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate

C14H17NO4 — CID 171897441

IUPACethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(C#N)c1C
InChIInChI=1S/C14H17NO4/c1-3-19-13(17)7-12(16)14(18)11-6-4-5-10(8-15)9(11)2/h4-6,12,14,16,18H,3,7H2,1-2H3
InChIKeyHOHBAYJGQDBUHO-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.21
Rot. Bonds5

About ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate

ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171897441) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
PubChem CID171897441
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc(C#N)c1C
InChIInChI=1S/C14H17NO4/c1-3-19-13(17)7-12(16)14(18)11-6-4-5-10(8-15)9(11)2/h4-6,12,14,16,18H,3,7H2,1-2H3
InChIKeyHOHBAYJGQDBUHO-UHFFFAOYSA-N
XLogP1.21
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 4-[2-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutanoate
CID 171898085
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170824026
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
ethyl 4-(2-benzoylphenyl)-3,4-dihydroxybutanoate
CID 171898395
9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834232
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate (CID 171897441) is ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cccc(C#N)c1C.
What is the InChIKey of ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is HOHBAYJGQDBUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-19-13(17)7-12(16)14(18)11-6-4-5-10(8-15)9(11)2/h4-6,12,14,16,18H,3,7H2,1-2H3.
What are the key properties of ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 263.29 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).