2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid

C22H26O4 — CID 138648579

IUPAC2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid
SMILESCc1ccc(C(=O)C(C)C(C)c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C22H26O4/c1-14-9-11-17(12-10-14)20(23)16(3)15(2)18-7-6-8-19(13-18)26-22(4,5)21(24)25/h6-13,15-16H,1-5H3,(H,24,25)
InChIKeyJTJJVHQBLHSGAX-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.86
Rot. Bonds7

About 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid

2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid (PubChem CID 138648579) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid
PubChem CID138648579
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid
SMILESCc1ccc(C(=O)C(C)C(C)c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C22H26O4/c1-14-9-11-17(12-10-14)20(23)16(3)15(2)18-7-6-8-19(13-18)26-22(4,5)21(24)25/h6-13,15-16H,1-5H3,(H,24,25)
InChIKeyJTJJVHQBLHSGAX-UHFFFAOYSA-N
XLogP4.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649664
2-amino-2,4-dimethyl-5-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 151295570
2-(3-aminophenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307478
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
2-methyl-N-[4-(4-methylphenyl)-3-phenylbutan-2-yl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 42606112
2-methyl-2-(3-pentanoylphenoxy)propanoic acid
CID 71382552
2-methyl-2-(3-pyridin-4-ylphenoxy)propanoic acid
CID 117051555
2-(3-bromophenoxy)-1-(4-methylphenyl)propan-1-one
CID 60625693
2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649197
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid (CID 138648579) is 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid is Cc1ccc(C(=O)C(C)C(C)c2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid?
The InChIKey is JTJJVHQBLHSGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-14-9-11-17(12-10-14)20(23)16(3)15(2)18-7-6-8-19(13-18)26-22(4,5)21(24)25/h6-13,15-16H,1-5H3,(H,24,25).
What are the key properties of 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid?
2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid has a molecular weight of 354.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 138648579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).