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

C13H13NO3 — CID 169481283

IUPACethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C#N)cc1OC
InChIInChI=1S/C13H13NO3/c1-3-17-13(15)7-6-11-5-4-10(9-14)8-12(11)16-2/h4-8H,3H2,1-2H3
InChIKeyJPJJDLJVQFXNFY-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.14
Rot. Bonds4

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

ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate (PubChem CID 169481283) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
PubChem CID169481283
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C#N)cc1OC
InChIInChI=1S/C13H13NO3/c1-3-17-13(15)7-6-11-5-4-10(9-14)8-12(11)16-2/h4-8H,3H2,1-2H3
InChIKeyJPJJDLJVQFXNFY-UHFFFAOYSA-N
XLogP2.14
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-cyano-2-methoxyphenyl)prop-2-enamide
CID 169482899
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate
CID 174401591
3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile
CID 172559228
ethyl 2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-methoxyphenyl]prop-2-enoate
CID 142665420
benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate
CID 91353916
methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
ethyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 70021024
ethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 59186913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate (CID 169481283) is ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc(C#N)cc1OC.
What is the InChIKey of ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate?
The InChIKey is JPJJDLJVQFXNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-17-13(15)7-6-11-5-4-10(9-14)8-12(11)16-2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate?
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 169481283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).