methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate

C14H14FNO2 — CID 71146435

IUPACmethyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate
SMILESCCc1cc(F)ccc1/C(C)=C(/C#N)C(=O)OC
InChIInChI=1S/C14H14FNO2/c1-4-10-7-11(15)5-6-12(10)9(2)13(8-16)14(17)18-3/h5-7H,4H2,1-3H3/b13-9-
InChIKeyJGOVVOHTSARJNF-LCYFTJDESA-N
MW247.27 g/mol
LogP2.86
Rot. Bonds3

About methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate

methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate (PubChem CID 71146435) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate
PubChem CID71146435
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Namemethyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate
SMILESCCc1cc(F)ccc1/C(C)=C(/C#N)C(=O)OC
InChIInChI=1S/C14H14FNO2/c1-4-10-7-11(15)5-6-12(10)9(2)13(8-16)14(17)18-3/h5-7H,4H2,1-3H3/b13-9-
InChIKeyJGOVVOHTSARJNF-LCYFTJDESA-N
XLogP2.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.86
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

2-ethyl-4-fluorobenzoic acid
CID 22101376
N-chloro-2-ethyl-4-fluorobenzamide
CID 170651217
1-[4-fluoro-2-(methylaminomethyl)phenyl]ethanone
CID 144854306
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
CID 134624566
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
(Z)-3-(4-fluoro-2-methoxyphenyl)-2-formylbut-2-enenitrile
CID 89179449
methyl 3-(2-cyano-5-fluorophenyl)propanoate
CID 165345425
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
2-(2-acetyl-5-fluorophenoxy)-N-(cyanomethyl)acetamide
CID 63066965
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
N-(2-ethyl-5-fluorophenyl)acetamide
CID 143900433
2-amino-N-(cyanomethyl)-4-fluorobenzamide
CID 63110564

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate (CID 71146435) is methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate is CCc1cc(F)ccc1/C(C)=C(/C#N)C(=O)OC.
What is the InChIKey of methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate?
The InChIKey is JGOVVOHTSARJNF-LCYFTJDESA-N. The full InChI is InChI=1S/C14H14FNO2/c1-4-10-7-11(15)5-6-12(10)9(2)13(8-16)14(17)18-3/h5-7H,4H2,1-3H3/b13-9-.
What are the key properties of methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate?
methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate has a molecular weight of 247.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(2-ethyl-4-fluorophenyl)but-2-enoate is sourced from PubChem (CID 71146435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).