(5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one

C22H22O — CID 139087378

IUPAC(5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
SMILESCc1ccc(/C=C/C2=CC(=O)C[C@@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H22O/c1-16-3-7-18(8-4-16)9-10-19-13-21(15-22(23)14-19)20-11-5-17(2)6-12-20/h3-12,14,21H,13,15H2,1-2H3/b10-9+/t21-/m0/s1
InChIKeyWLTMGJNDZUAXIC-GLCJEOIMSA-N
MW302.42 g/mol
LogP5.39
Rot. Bonds3

About (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one

(5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one (PubChem CID 139087378) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
PubChem CID139087378
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
SMILESCc1ccc(/C=C/C2=CC(=O)C[C@@H](c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H22O/c1-16-3-7-18(8-4-16)9-10-19-13-21(15-22(23)14-19)20-11-5-17(2)6-12-20/h3-12,14,21H,13,15H2,1-2H3/b10-9+/t21-/m0/s1
InChIKeyWLTMGJNDZUAXIC-GLCJEOIMSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5R)-5-(4-methoxyphenyl)-3-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 42628142
[5-(4-methylphenyl)-3-oxocyclohexen-1-yl] acetate
CID 2739730
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
(2S)-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one
CID 125416659
1,5-dimethyl-4-(4-methylphenyl)-6-[2-(4-methylphenyl)ethenyl]bicyclo[3.2.1]oct-6-en-2-one
CID 73324700
1-methyl-4-(4-methylphenyl)pyrrolidin-2-one
CID 71364641
2-hydroxy-5-[(E)-2-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 13400421
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
1-(3-chlorophenyl)-4-(4-methylphenyl)piperidine-2,6-dione
CID 46298369
(1S,2S,7R,8R)-7,8-dihydroxy-4,11-bis[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxatricyclo[6.4.0.02,7]dodeca-4,10-diene-6,9-dione
CID 10994121
6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one
CID 163086598

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one?
The IUPAC name of (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one (CID 139087378) is (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one is Cc1ccc(/C=C/C2=CC(=O)C[C@@H](c3ccc(C)cc3)C2)cc1.
What is the InChIKey of (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one?
The InChIKey is WLTMGJNDZUAXIC-GLCJEOIMSA-N. The full InChI is InChI=1S/C22H22O/c1-16-3-7-18(8-4-16)9-10-19-13-21(15-22(23)14-19)20-11-5-17(2)6-12-20/h3-12,14,21H,13,15H2,1-2H3/b10-9+/t21-/m0/s1.
What are the key properties of (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one?
(5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one has a molecular weight of 302.42 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 139087378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).