(E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one

C20H23F3O2 — CID 143889221

IUPAC(E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
SMILESC/C=C\C[C@H]1CCCC1/C=C/C(=O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3O2/c1-2-3-6-15-7-4-8-16(15)11-12-18(24)14-25-19-10-5-9-17(13-19)20(21,22)23/h2-3,5,9-13,15-16H,4,6-8,14H2,1H3/b3-2-,12-11+/t15-,16?/m0/s1
InChIKeyRYLVMEREKWAYTI-YHXKYFSKSA-N
MW352.40 g/mol
LogP5.59
Rot. Bonds7

About (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one

(E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one (PubChem CID 143889221) has the molecular formula C20H23F3O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
PubChem CID143889221
Molecular FormulaC20H23F3O2
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name(E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
SMILESC/C=C\C[C@H]1CCCC1/C=C/C(=O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3O2/c1-2-3-6-15-7-4-8-16(15)11-12-18(24)14-25-19-10-5-9-17(13-19)20(21,22)23/h2-3,5,9-13,15-16H,4,6-8,14H2,1H3/b3-2-,12-11+/t15-,16?/m0/s1
InChIKeyRYLVMEREKWAYTI-YHXKYFSKSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one with MolForge

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Related Compounds

propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 170904956
(3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 143233840
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate
CID 155669645
(3aR,4S,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58604104
(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
[2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 23448299
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8024431
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 112766806
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 87404421

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one?
The IUPAC name of (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one (CID 143889221) is (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one?
The canonical SMILES for (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one is C/C=C\C[C@H]1CCCC1/C=C/C(=O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one?
The InChIKey is RYLVMEREKWAYTI-YHXKYFSKSA-N. The full InChI is InChI=1S/C20H23F3O2/c1-2-3-6-15-7-4-8-16(15)11-12-18(24)14-25-19-10-5-9-17(13-19)20(21,22)23/h2-3,5,9-13,15-16H,4,6-8,14H2,1H3/b3-2-,12-11+/t15-,16?/m0/s1.
What are the key properties of (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one?
(E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one has a molecular weight of 352.40 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2R)-2-[(Z)-but-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-one is sourced from PubChem (CID 143889221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).