ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate

C21H17F2NO3 — CID 2439825

IUPACethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C(/C=C/c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H17F2NO3/c1-2-26-20(25)19(14-24)18(16-6-4-3-5-7-16)13-10-15-8-11-17(12-9-15)27-21(22)23/h3-13,21H,2H2,1H3/b13-10+,19-18-
InChIKeyLYQUBZZZJQMALA-JORZPGEESA-N
MW369.37 g/mol
LogP4.84
Rot. Bonds7

About ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate

ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate (PubChem CID 2439825) has the molecular formula C21H17F2NO3 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate
PubChem CID2439825
Molecular FormulaC21H17F2NO3
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Nameethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C#N)=C(/C=C/c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H17F2NO3/c1-2-26-20(25)19(14-24)18(16-6-4-3-5-7-16)13-10-15-8-11-17(12-9-15)27-21(22)23/h3-13,21H,2H2,1H3/b13-10+,19-18-
InChIKeyLYQUBZZZJQMALA-JORZPGEESA-N
XLogP4.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.84
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-2-fluoro-3,5-diphenylpenta-2,4-dienoate
CID 15134977
(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19541061
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
(E)-3-[4-(difluoromethoxy)phenyl]-N-(2-ethylphenyl)prop-2-enamide
CID 7923768
ethyl (E)-3-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]prop-2-enoate
CID 27902221
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7924215
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate (CID 2439825) is ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate is CCOC(=O)/C(C#N)=C(/C=C/c1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate?
The InChIKey is LYQUBZZZJQMALA-JORZPGEESA-N. The full InChI is InChI=1S/C21H17F2NO3/c1-2-26-20(25)19(14-24)18(16-6-4-3-5-7-16)13-10-15-8-11-17(12-9-15)27-21(22)23/h3-13,21H,2H2,1H3/b13-10+,19-18-.
What are the key properties of ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate?
ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate has a molecular weight of 369.37 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-cyano-5-[4-(difluoromethoxy)phenyl]-3-phenylpenta-2,4-dienoate is sourced from PubChem (CID 2439825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).