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

C12H11NO3 — CID 668171

IUPACethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3/b10-7+
InChIKeyHRBVVSOFSLPAOY-JXMROGBWSA-N
MW217.22 g/mol
LogP1.86
Rot. Bonds3

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

ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 668171) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID668171
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3/b10-7+
InChIKeyHRBVVSOFSLPAOY-JXMROGBWSA-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate (CID 668171) is ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(O)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is HRBVVSOFSLPAOY-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate?
ethyl (E)-2-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 (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 668171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).