ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate

C14H15NO2 — CID 6379099

IUPACethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(CC)cc1
InChIInChI=1S/C14H15NO2/c1-3-11-5-7-12(8-6-11)9-13(10-15)14(16)17-4-2/h5-9H,3-4H2,1-2H3/b13-9-
InChIKeyCYDZUCIBWIEAPO-LCYFTJDESA-N
MW229.28 g/mol
LogP2.72
Rot. Bonds4

About ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate

ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate (PubChem CID 6379099) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
PubChem CID6379099
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(CC)cc1
InChIInChI=1S/C14H15NO2/c1-3-11-5-7-12(8-6-11)9-13(10-15)14(16)17-4-2/h5-9H,3-4H2,1-2H3/b13-9-
InChIKeyCYDZUCIBWIEAPO-LCYFTJDESA-N
XLogP2.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate (CID 6379099) is ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(CC)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate?
The InChIKey is CYDZUCIBWIEAPO-LCYFTJDESA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-11-5-7-12(8-6-11)9-13(10-15)14(16)17-4-2/h5-9H,3-4H2,1-2H3/b13-9-.
What are the key properties of ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate is sourced from PubChem (CID 6379099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).