ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate

C16H19NO2 — CID 678466

IUPACethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H19NO2/c1-6-19-16(18)14(9-17)8-15-12(4)10(2)7-11(3)13(15)5/h7-8H,6H2,1-5H3
InChIKeyVLMDCIXNTCMZIR-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.39
Rot. Bonds3

About ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate

ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate (PubChem CID 678466) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
PubChem CID678466
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H19NO2/c1-6-19-16(18)14(9-17)8-15-12(4)10(2)7-11(3)13(15)5/h7-8H,6H2,1-5H3
InChIKeyVLMDCIXNTCMZIR-UHFFFAOYSA-N
XLogP3.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.39
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 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate
CID 2826890
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 134366532
ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 25331502
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl (E)-2-cyano-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 167037200
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate
CID 153334352
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
CID 678535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate (CID 678466) is ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1c(C)c(C)cc(C)c1C.
What is the InChIKey of ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate?
The InChIKey is VLMDCIXNTCMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-6-19-16(18)14(9-17)8-15-12(4)10(2)7-11(3)13(15)5/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate?
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate is sourced from PubChem (CID 678466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).