1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one

C29H28O — CID 143289917

IUPAC1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one
SMILESCC(CCc1ccc(-c2ccccc2)cc1)C(=O)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C29H28O/c1-22(12-13-23-14-16-26(17-15-23)24-8-4-2-5-9-24)29(30)28-20-18-27(19-21-28)25-10-6-3-7-11-25/h2,4-6,8-11,14-22H,3,7,12-13H2,1H3
InChIKeyDNKLZUPVDLZPMA-UHFFFAOYSA-N
MW392.54 g/mol
LogP7.54
Rot. Bonds7

About 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one

1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one (PubChem CID 143289917) has the molecular formula C29H28O and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one
PubChem CID143289917
Molecular FormulaC29H28O
Molecular Weight392.54 g/mol
Exact Mass392.21
IUPAC Name1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one
SMILESCC(CCc1ccc(-c2ccccc2)cc1)C(=O)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C29H28O/c1-22(12-13-23-14-16-26(17-15-23)24-8-4-2-5-9-24)29(30)28-20-18-27(19-21-28)25-10-6-3-7-11-25/h2,4-6,8-11,14-22H,3,7,12-13H2,1H3
InChIKeyDNKLZUPVDLZPMA-UHFFFAOYSA-N
XLogP7.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate
CID 126672031
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
1-cyclohexa-1,5-dien-1-yl-4-[4-[1-(4-phenylphenyl)propyl]phenyl]benzene
CID 144527503
4-cyclohexa-1,5-dien-1-yl-N-methylidene-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 145265295
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
1-cyclohexa-1,5-dien-1-yl-4-heptylbenzene
CID 145496563
1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]
CID 178165704
aniline;benzene;1-[(2R)-4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)butan-2-yl]-4-(4-phenylphenyl)benzene
CID 144868288
4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid
CID 123239801
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
(4-cyclohexa-1,5-dien-1-ylphenyl)methanamine;4-phenylbenzenecarboximidamide;2,2,3,3-tetramethyl-1-(4-methylphenyl)borirane
CID 145390238

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one?
The IUPAC name of 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one (CID 143289917) is 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one.
What is the SMILES notation for 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one?
The canonical SMILES for 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one is CC(CCc1ccc(-c2ccccc2)cc1)C(=O)c1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one?
The InChIKey is DNKLZUPVDLZPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O/c1-22(12-13-23-14-16-26(17-15-23)24-8-4-2-5-9-24)29(30)28-20-18-27(19-21-28)25-10-6-3-7-11-25/h2,4-6,8-11,14-22H,3,7,12-13H2,1H3.
What are the key properties of 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one?
1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one has a molecular weight of 392.54 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one is sourced from PubChem (CID 143289917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).