(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C26H28O — CID 44591382

IUPAC(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(C)(C)CCC1
InChIInChI=1S/C26H28O/c1-20-8-7-19-26(2,3)25(20)18-17-24(27)16-13-21-11-14-23(15-12-21)22-9-5-4-6-10-22/h4-6,9-18H,7-8,19H2,1-3H3/b16-13+,18-17+
InChIKeyTVPXMACTYIKRNR-MTUSAYGMSA-N
MW356.51 g/mol
LogP7.02
Rot. Bonds5

About (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 44591382) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID44591382
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(C)(C)CCC1
InChIInChI=1S/C26H28O/c1-20-8-7-19-26(2,3)25(20)18-17-24(27)16-13-21-11-14-23(15-12-21)22-9-5-4-6-10-22/h4-6,9-18H,7-8,19H2,1-3H3/b16-13+,18-17+
InChIKeyTVPXMACTYIKRNR-MTUSAYGMSA-N
XLogP7.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one with MolForge

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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-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591341
(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71456577
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
(1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71461976
(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
4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-2-phenylbenzaldehyde
CID 44586780
3-methyl-5-[2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]penta-2,4-dienoic acid
CID 54540162
(E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide
CID 11595070

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 44591382) is (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(C)(C)CCC1.
What is the InChIKey of (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is TVPXMACTYIKRNR-MTUSAYGMSA-N. The full InChI is InChI=1S/C26H28O/c1-20-8-7-19-26(2,3)25(20)18-17-24(27)16-13-21-11-14-23(15-12-21)22-9-5-4-6-10-22/h4-6,9-18H,7-8,19H2,1-3H3/b16-13+,18-17+.
What are the key properties of (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 356.51 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 44591382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).