ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate

C13H13NO3 — CID 3640925

IUPACethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
SMILESC=C(C#N)C(O)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-3-17-12(15)13(16,10(2)9-14)11-7-5-4-6-8-11/h4-8,16H,2-3H2,1H3
InChIKeyAJJRETWWCKFZFC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.52
Rot. Bonds4

About ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate

ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate (PubChem CID 3640925) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
PubChem CID3640925
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
SMILESC=C(C#N)C(O)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-3-17-12(15)13(16,10(2)9-14)11-7-5-4-6-8-11/h4-8,16H,2-3H2,1H3
InChIKeyAJJRETWWCKFZFC-UHFFFAOYSA-N
XLogP1.52
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate
CID 68831464
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl (2R)-2-cyano-2-naphthalen-2-yl-2-phenylacetate
CID 101110607
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate?
The IUPAC name of ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate (CID 3640925) is ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate.
What is the SMILES notation for ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate?
The canonical SMILES for ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate is C=C(C#N)C(O)(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate?
The InChIKey is AJJRETWWCKFZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-12(15)13(16,10(2)9-14)11-7-5-4-6-8-11/h4-8,16H,2-3H2,1H3.
What are the key properties of ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate?
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate is sourced from PubChem (CID 3640925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).