3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one

C17H18O — CID 151227666

IUPAC3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
SMILESCC(C(=O)c1ccccc1)=C(C)C1C=CC=CC1
InChIInChI=1S/C17H18O/c1-13(15-9-5-3-6-10-15)14(2)17(18)16-11-7-4-8-12-16/h3-9,11-12,15H,10H2,1-2H3
InChIKeyNNPLJGROJDIWPR-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.34
Rot. Bonds3

About 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one

3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one (PubChem CID 151227666) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
PubChem CID151227666
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
SMILESCC(C(=O)c1ccccc1)=C(C)C1C=CC=CC1
InChIInChI=1S/C17H18O/c1-13(15-9-5-3-6-10-15)14(2)17(18)16-11-7-4-8-12-16/h3-9,11-12,15H,10H2,1-2H3
InChIKeyNNPLJGROJDIWPR-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.34
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

2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 154433755
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
[2-[10-(2-benzoyl-5-methylphenyl)anthracen-9-yl]-4-methylphenyl]-cyclohexa-2,4-dien-1-ylmethanone
CID 163764334
2-(cyclohexa-2,4-diene-1-carbonyl)-5-[hydroxy(phenyl)methylidene]-6-iminocyclohex-2-ene-1,4-dione
CID 173421137
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid
CID 173202167
(Z)-1-cyclohexa-2,4-dien-1-ylpent-2-ene-1,4-dione
CID 11001591

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one?
The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one (CID 151227666) is 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one is CC(C(=O)c1ccccc1)=C(C)C1C=CC=CC1.
What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one?
The InChIKey is NNPLJGROJDIWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-13(15-9-5-3-6-10-15)14(2)17(18)16-11-7-4-8-12-16/h3-9,11-12,15H,10H2,1-2H3.
What are the key properties of 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one?
3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one is sourced from PubChem (CID 151227666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).