ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate

C18H23NO3 — CID 2826890

IUPACethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate
SMILESCCOCc1c(C)cc(C)c(C=C(C#N)C(=O)OCC)c1C
InChIInChI=1S/C18H23NO3/c1-6-21-11-17-13(4)8-12(3)16(14(17)5)9-15(10-19)18(20)22-7-2/h8-9H,6-7,11H2,1-5H3
InChIKeyBECSKFLECDOOOH-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate

ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate (PubChem CID 2826890) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate
PubChem CID2826890
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate
SMILESCCOCc1c(C)cc(C)c(C=C(C#N)C(=O)OCC)c1C
InChIInChI=1S/C18H23NO3/c1-6-21-11-17-13(4)8-12(3)16(14(17)5)9-15(10-19)18(20)22-7-2/h8-9H,6-7,11H2,1-5H3
InChIKeyBECSKFLECDOOOH-UHFFFAOYSA-N
XLogP3.62
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
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 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
[(Z)-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]methylideneamino]urea
CID 6183392
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
CID 5387573
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 134366532
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (E)-2-cyano-3-[4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]prop-2-enoate
CID 25331502
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
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 (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate (CID 2826890) is ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate is CCOCc1c(C)cc(C)c(C=C(C#N)C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate?
The InChIKey is BECSKFLECDOOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-6-21-11-17-13(4)8-12(3)16(14(17)5)9-15(10-19)18(20)22-7-2/h8-9H,6-7,11H2,1-5H3.
What are the key properties of ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate?
ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate has a molecular weight of 301.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate is sourced from PubChem (CID 2826890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).