ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate

C14H15NO2 — CID 767569

IUPACethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(C)cc1C
InChIInChI=1S/C14H15NO2/c1-4-17-14(16)13(9-15)8-12-6-5-10(2)7-11(12)3/h5-8H,4H2,1-3H3/b13-8+
InChIKeyXFBJJLPHJOQCJV-MDWZMJQESA-N
MW229.28 g/mol
LogP2.77
Rot. Bonds3

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

ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate (PubChem CID 767569) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
PubChem CID767569
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(C)cc1C
InChIInChI=1S/C14H15NO2/c1-4-17-14(16)13(9-15)8-12-6-5-10(2)7-11(12)3/h5-8H,4H2,1-3H3/b13-8+
InChIKeyXFBJJLPHJOQCJV-MDWZMJQESA-N
XLogP2.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.77
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

ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865890
ethyl (E)-3-(2-chloro-7-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865889
(E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enethioamide
CID 778542
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate (CID 767569) is ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(C)cc1C.
What is the InChIKey of ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate?
The InChIKey is XFBJJLPHJOQCJV-MDWZMJQESA-N. The full InChI is InChI=1S/C14H15NO2/c1-4-17-14(16)13(9-15)8-12-6-5-10(2)7-11(12)3/h5-8H,4H2,1-3H3/b13-8+.
What are the key properties of ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 767569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).