(1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C21H23F3O — CID 44591341

IUPAC(1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(C)(C)CCC1
InChIInChI=1S/C21H23F3O/c1-15-5-4-14-20(2,3)19(15)13-12-18(25)11-8-16-6-9-17(10-7-16)21(22,23)24/h6-13H,4-5,14H2,1-3H3/b11-8+,13-12+
InChIKeyDDLANIUXWLHYTO-OWKCIBLPSA-N
MW348.41 g/mol
LogP6.37
Rot. Bonds4

About (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 44591341) has the molecular formula C21H23F3O and a molecular weight of 348.41 g/mol. Its IUPAC name is (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID44591341
Molecular FormulaC21H23F3O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name(1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(C)(C)CCC1
InChIInChI=1S/C21H23F3O/c1-15-5-4-14-20(2,3)19(15)13-12-18(25)11-8-16-6-9-17(10-7-16)21(22,23)24/h6-13H,4-5,14H2,1-3H3/b11-8+,13-12+
InChIKeyDDLANIUXWLHYTO-OWKCIBLPSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(4-fluorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 14396291
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382
(E)-N-[4-(trifluoromethyl)phenyl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 24760851
(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71472183
4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid
CID 72731073
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(1E,4E)-3-methyl-1-(4-methylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 100973619
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489919
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 75067535
(E)-1-piperazin-1-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857183
(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 44591446

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 44591341) is (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(C)(C)CCC1.
What is the InChIKey of (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is DDLANIUXWLHYTO-OWKCIBLPSA-N. The full InChI is InChI=1S/C21H23F3O/c1-15-5-4-14-20(2,3)19(15)13-12-18(25)11-8-16-6-9-17(10-7-16)21(22,23)24/h6-13H,4-5,14H2,1-3H3/b11-8+,13-12+.
What are the key properties of (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 348.41 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 44591341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).