ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate

C13H14ClNO4 — CID 171897418

IUPACethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H14ClNO4/c1-2-19-12(17)6-11(16)13(18)10-4-3-9(14)5-8(10)7-15/h3-5,11,13,16,18H,2,6H2,1H3
InChIKeyNIYGYTGHJOZFID-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.56
Rot. Bonds5

About ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate

ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate (PubChem CID 171897418) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
PubChem CID171897418
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Nameethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C13H14ClNO4/c1-2-19-12(17)6-11(16)13(18)10-4-3-9(14)5-8(10)7-15/h3-5,11,13,16,18H,2,6H2,1H3
InChIKeyNIYGYTGHJOZFID-UHFFFAOYSA-N
XLogP1.56
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanamide
CID 171899210
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
2-[4-chloro-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897925
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
ethyl 4-(6-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897347
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate (CID 171897418) is ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(Cl)cc1C#N.
What is the InChIKey of ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate?
The InChIKey is NIYGYTGHJOZFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-2-19-12(17)6-11(16)13(18)10-4-3-9(14)5-8(10)7-15/h3-5,11,13,16,18H,2,6H2,1H3.
What are the key properties of ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate?
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate has a molecular weight of 283.71 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).