1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone

C25H34O — CID 144776150

IUPAC1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone
SMILESCC(=O)c1cccc(CCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1C
InChIInChI=1S/C25H34O/c1-17-20(10-9-11-23(17)18(2)26)13-12-19-14-21(24(3,4)5)16-22(15-19)25(6,7)8/h9-11,14-16H,12-13H2,1-8H3
InChIKeyGMZQZBLLKJOWFZ-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.58
Rot. Bonds4

About 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone

1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone (PubChem CID 144776150) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone
PubChem CID144776150
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone
SMILESCC(=O)c1cccc(CCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1C
InChIInChI=1S/C25H34O/c1-17-20(10-9-11-23(17)18(2)26)13-12-19-14-21(24(3,4)5)16-22(15-19)25(6,7)8/h9-11,14-16H,12-13H2,1-8H3
InChIKeyGMZQZBLLKJOWFZ-UHFFFAOYSA-N
XLogP6.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(fluoromethyl)-2-methylphenyl]ethanone
CID 118460978
3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid
CID 151536342
bis(2-methyl-3-propylphenyl)methanone
CID 172692899
1-[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethanone
CID 135057699
1-(2-acetylphenyl)ethanone;1-tert-butyl-4-methylbenzene
CID 143426148
3-(3,5-ditert-butylphenyl)propanamide
CID 58456414
3-acetyl-2-methylbenzenesulfonic acid
CID 23042311
2-methyl-3-propylbenzamide
CID 66693156
1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
1-(3-acetyl-5-tert-butyl-2-hydroxyphenyl)ethanone
CID 71295421
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone?
The IUPAC name of 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone (CID 144776150) is 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone is CC(=O)c1cccc(CCc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1C.
What is the InChIKey of 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone?
The InChIKey is GMZQZBLLKJOWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O/c1-17-20(10-9-11-23(17)18(2)26)13-12-19-14-21(24(3,4)5)16-22(15-19)25(6,7)8/h9-11,14-16H,12-13H2,1-8H3.
What are the key properties of 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone?
1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone has a molecular weight of 350.55 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone is sourced from PubChem (CID 144776150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).