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

C12H11NO3 — CID 733994

IUPACethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cccc(O)c1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)6-9-4-3-5-11(14)7-9/h3-7,14H,2H2,1H3
InChIKeyBXOFYZLSAUJUQJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.86
Rot. Bonds3

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

ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate (PubChem CID 733994) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
PubChem CID733994
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cccc(O)c1
InChIInChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)6-9-4-3-5-11(14)7-9/h3-7,14H,2H2,1H3
InChIKeyBXOFYZLSAUJUQJ-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 71306511
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate (CID 733994) is ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1cccc(O)c1.
What is the InChIKey of ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate?
The InChIKey is BXOFYZLSAUJUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)6-9-4-3-5-11(14)7-9/h3-7,14H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate?
ethyl 2-cyano-3-(3-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 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 733994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).