2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid

C25H32O4 — CID 138649197

IUPAC2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CCC(C)C(C)C(=O)c2ccccc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C25H32O4/c1-16(19(4)22(26)21-10-8-7-9-11-21)12-13-20-14-17(2)23(18(3)15-20)29-25(5,6)24(27)28/h7-11,14-16,19H,12-13H2,1-6H3,(H,27,28)
InChIKeyLBFIBCRFRSPCJH-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.63
Rot. Bonds9

About 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 138649197) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID138649197
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CCC(C)C(C)C(=O)c2ccccc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C25H32O4/c1-16(19(4)22(26)21-10-8-7-9-11-21)12-13-20-14-17(2)23(18(3)15-20)29-25(5,6)24(27)28/h7-11,14-16,19H,12-13H2,1-6H3,(H,27,28)
InChIKeyLBFIBCRFRSPCJH-UHFFFAOYSA-N
XLogP5.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3S,4R)-5-(4-bromophenyl)-3,4-dimethyl-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649396
2-[4-[(2S,3R)-4-[4-[2-[4-[(2R,3S)-4-[4-[[2-[4-[(3S,4R)-3,4-dimethyl-5-(4-methylsulfanylphenyl)-5-oxopentyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxymethylsulfanyl]phenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoyl]oxysulfanylphenyl]-2,3-dimethyl-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 138649358
2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649664
2-(4-ethyl-2,6-dimethylphenoxy)-2-methylpropanoic acid
CID 145439775
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-phenylmethoxypropyl]phenoxy]-2-methylpropanoic acid
CID 24780973
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
CID 24781285
2-[4-[3-(2-heptylphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 58297720
2-[2,6-dimethyl-4-[(2R,3R)-3-(4-methylsulfanylbenzoyl)pentan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649147
2-[2,6-dimethyl-4-[2-[(3S)-1-prop-1-en-2-ylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 146605927
2-[2,6-dimethyl-4-[3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138648565
2-[4-[3-(4-chloro-2-hydroxyphenyl)-3-oxopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 163654785
2-[2,6-dimethyl-4-[(2S,3R)-3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649140

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 138649197) is 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(CCC(C)C(C)C(=O)c2ccccc2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is LBFIBCRFRSPCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-16(19(4)22(26)21-10-8-7-9-11-21)12-13-20-14-17(2)23(18(3)15-20)29-25(5,6)24(27)28/h7-11,14-16,19H,12-13H2,1-6H3,(H,27,28).
What are the key properties of 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 396.53 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethyl-5-oxo-5-phenylpentyl)-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 138649197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).