ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate

C21H19F3O2 — CID 101488311

IUPACethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
SMILESCCOC(=O)CC(/C=C/c1ccccc1)=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3O2/c1-2-26-20(25)15-18(9-8-16-6-4-3-5-7-16)14-17-10-12-19(13-11-17)21(22,23)24/h3-14H,2,15H2,1H3/b9-8+,18-14-
InChIKeyZSJYJVXOTLVWNT-LWUAIRSFSA-N
MW360.38 g/mol
LogP5.76
Rot. Bonds6

About ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate

ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate (PubChem CID 101488311) has the molecular formula C21H19F3O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate.

Molecular Properties

Compound Nameethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
PubChem CID101488311
Molecular FormulaC21H19F3O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Nameethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate
SMILESCCOC(=O)CC(/C=C/c1ccccc1)=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3O2/c1-2-26-20(25)15-18(9-8-16-6-4-3-5-7-16)14-17-10-12-19(13-11-17)21(22,23)24/h3-14H,2,15H2,1H3/b9-8+,18-14-
InChIKeyZSJYJVXOTLVWNT-LWUAIRSFSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,3E)-3-benzylidene-5-phenylpent-4-enoate
CID 101488319
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
ethyl (Z)-4-chloro-3,3-difluoro-5-phenylpent-4-enoate
CID 10989470
ethyl 2-[2-[N-(4-methylphenyl)-C-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]carbonimidoyl]hydrazinyl]acetate
CID 122384911
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
ethyl (2E,4E)-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 57386566
(E)-1-methoxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 102459636
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate?
The IUPAC name of ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate (CID 101488311) is ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate.
What is the SMILES notation for ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate?
The canonical SMILES for ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate is CCOC(=O)CC(/C=C/c1ccccc1)=C\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate?
The InChIKey is ZSJYJVXOTLVWNT-LWUAIRSFSA-N. The full InChI is InChI=1S/C21H19F3O2/c1-2-26-20(25)15-18(9-8-16-6-4-3-5-7-16)14-17-10-12-19(13-11-17)21(22,23)24/h3-14H,2,15H2,1H3/b9-8+,18-14-.
What are the key properties of ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate?
ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate has a molecular weight of 360.38 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3E)-5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]pent-4-enoate is sourced from PubChem (CID 101488311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).