ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate

C12H11NO3 — CID 139577862

IUPACethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=C(C#N)c1ccc(O)cc1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)7-10(8-13)9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3
InChIKeyJUVQZFXAIGAAOS-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.86
Rot. Bonds3

About ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate

ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 139577862) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID139577862
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=C(C#N)c1ccc(O)cc1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)7-10(8-13)9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3
InChIKeyJUVQZFXAIGAAOS-UHFFFAOYSA-N
XLogP1.86
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
ethyl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
CID 139578049
cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 174971130
ethyl 3-cyano-3-(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)prop-2-enoate
CID 70568141
ethyl (E)-3-cyano-3-[4-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enoate
CID 174623303
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
3-hydroxy-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 68702609
ethyl (E)-3-phenyl-5-trimethylsilylpent-2-en-4-ynoate
CID 87997933
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate
CID 139578176

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate (CID 139577862) is ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate is CCOC(=O)C=C(C#N)c1ccc(O)cc1.
What is the InChIKey of ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is JUVQZFXAIGAAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-12(15)7-10(8-13)9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3.
What are the key properties of ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 217.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 139577862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).