1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane

C35H44O — CID 169239236

IUPAC1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane
SMILESCC(=O)c1ccc2c(c1)CCCC(c1ccc(C)cc1C)=C2c1ccc(C)cc1.CCCC(C)CC
InChIInChI=1S/C28H28O.C7H16/c1-18-8-11-22(12-9-18)28-26-15-13-23(21(4)29)17-24(26)6-5-7-27(28)25-14-10-19(2)16-20(25)3;1-4-6-7(3)5-2/h8-17H,5-7H2,1-4H3;7H,4-6H2,1-3H3
InChIKeyHXJUGNAMSGUSCE-UHFFFAOYSA-N
MW480.74 g/mol
LogP9.94
Rot. Bonds6

About 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane

1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane (PubChem CID 169239236) has the molecular formula C35H44O and a molecular weight of 480.74 g/mol. Its IUPAC name is 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane.

Molecular Properties

Compound Name1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane
PubChem CID169239236
Molecular FormulaC35H44O
Molecular Weight480.74 g/mol
Exact Mass480.34
IUPAC Name1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane
SMILESCC(=O)c1ccc2c(c1)CCCC(c1ccc(C)cc1C)=C2c1ccc(C)cc1.CCCC(C)CC
InChIInChI=1S/C28H28O.C7H16/c1-18-8-11-22(12-9-18)28-26-15-13-23(21(4)29)17-24(26)6-5-7-27(28)25-14-10-19(2)16-20(25)3;1-4-6-7(3)5-2/h8-17H,5-7H2,1-4H3;7H,4-6H2,1-3H3
InChIKeyHXJUGNAMSGUSCE-UHFFFAOYSA-N
XLogP9.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-aminophenyl)-6-(4-chloro-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
CID 169239235
1-[6-(2-chloro-4-methylphenyl)-5-(4-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone
CID 170293356
6-(2,3-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-amine;1-fluorobutane;3-methylhexane
CID 145352324
5-(4-hexan-3-yloxyphenyl)-6-(4-methoxy-2-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
CID 130357529
5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane
CID 145352120
6-(2,4-dimethylphenyl)-5-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 176863851
4-[2-amino-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]-2-fluoro-N'-methylbenzenecarboximidamide;1-fluorobutane;3-methylhexane
CID 145352129
(2R)-N-[1-[6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethenyl]-N-fluorobutan-2-amine
CID 156716259
6-[2-(difluoromethyl)-4-methylphenyl]-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262503
4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane
CID 156716345
5-[4-(2-ethylbut-1-enyl)phenyl]-6-(2,3,4-trimethylphenyl)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 169239629
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[2-methyl-4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262563

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane?
The IUPAC name of 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane (CID 169239236) is 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane.
What is the SMILES notation for 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane?
The canonical SMILES for 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane is CC(=O)c1ccc2c(c1)CCCC(c1ccc(C)cc1C)=C2c1ccc(C)cc1.CCCC(C)CC.
What is the InChIKey of 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane?
The InChIKey is HXJUGNAMSGUSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O.C7H16/c1-18-8-11-22(12-9-18)28-26-15-13-23(21(4)29)17-24(26)6-5-7-27(28)25-14-10-19(2)16-20(25)3;1-4-6-7(3)5-2/h8-17H,5-7H2,1-4H3;7H,4-6H2,1-3H3.
What are the key properties of 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane?
1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane has a molecular weight of 480.74 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-dimethylphenyl)-5-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]ethanone;3-methylhexane is sourced from PubChem (CID 169239236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).