3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one

C26H28O2 — CID 166677264

IUPAC3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one
SMILESCC(C)C(=O)Cc1cccc(CC(C)C(=O)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C26H28O2/c1-18(2)25(27)16-21-8-6-7-20(14-21)13-19(3)26(28)17-22-11-12-23-9-4-5-10-24(23)15-22/h4-12,14-15,18-19H,13,16-17H2,1-3H3
InChIKeyWBUPMHXAGLPZPJ-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.60
Rot. Bonds8

About 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one

3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one (PubChem CID 166677264) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one.

Molecular Properties

Compound Name3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one
PubChem CID166677264
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one
SMILESCC(C)C(=O)Cc1cccc(CC(C)C(=O)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C26H28O2/c1-18(2)25(27)16-21-8-6-7-20(14-21)13-19(3)26(28)17-22-11-12-23-9-4-5-10-24(23)15-22/h4-12,14-15,18-19H,13,16-17H2,1-3H3
InChIKeyWBUPMHXAGLPZPJ-UHFFFAOYSA-N
XLogP5.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 139753355
(3R)-1-[[4-(aminomethyl)phenyl]methoxy]-3-methyl-4-naphthalen-2-ylbutan-2-one;formic acid
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CID 158346867
3-naphthalen-2-yl-2-trimethylsilylpropanoic acid
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(2S)-4-methyl-2-(methyliodanuidylamino)-1-naphthalen-2-ylpentan-3-one
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butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
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4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2S)-N-[(1R)-1-amino-2-oxopropyl]-2-methyl-3-naphthalen-2-ylpropanamide
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N-[(2R)-2-hydroxypropyl]-2-naphthalen-2-ylacetamide
CID 83032079

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one?
The IUPAC name of 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one (CID 166677264) is 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one.
What is the SMILES notation for 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one?
The canonical SMILES for 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one is CC(C)C(=O)Cc1cccc(CC(C)C(=O)Cc2ccc3ccccc3c2)c1.
What is the InChIKey of 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one?
The InChIKey is WBUPMHXAGLPZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2/c1-18(2)25(27)16-21-8-6-7-20(14-21)13-19(3)26(28)17-22-11-12-23-9-4-5-10-24(23)15-22/h4-12,14-15,18-19H,13,16-17H2,1-3H3.
What are the key properties of 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one?
3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one has a molecular weight of 372.51 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one is sourced from PubChem (CID 166677264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).