2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid

C26H25F3O4S — CID 143253117

IUPAC2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
SMILESCCC(C)(CCC(=O)c1ccc2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C26H25F3O4S/c1-3-25(2,24(31)32)15-14-22(30)21-13-10-18-6-4-5-7-20(18)23(21)33-16-17-8-11-19(12-9-17)34-26(27,28)29/h4-13H,3,14-16H2,1-2H3,(H,31,32)
InChIKeyDAINVLOGGVCXKR-UHFFFAOYSA-N
MW490.54 g/mol
LogP7.49
Rot. Bonds10

About 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid

2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid (PubChem CID 143253117) has the molecular formula C26H25F3O4S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
PubChem CID143253117
Molecular FormulaC26H25F3O4S
Molecular Weight490.54 g/mol
Exact Mass490.14
IUPAC Name2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
SMILESCCC(C)(CCC(=O)c1ccc2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C26H25F3O4S/c1-3-25(2,24(31)32)15-14-22(30)21-13-10-18-6-4-5-7-20(18)23(21)33-16-17-8-11-19(12-9-17)34-26(27,28)29/h4-13H,3,14-16H2,1-2H3,(H,31,32)
InChIKeyDAINVLOGGVCXKR-UHFFFAOYSA-N
XLogP7.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic 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

4-[5,5,8,8-Tetramethyl-3-(2,2,2-trifluoroethoxy)-6,7-dihydronaphthalene-2-carbonyl]benzoic acid
CID 11553830
3-{4-[3-(2-Benzoyl-4-trifluoromethoxy-phenoxy)-butylsulfanyl]-2-methyl-phenyl}-propionic acid
CID 58753827
4-[1-[(4-Ethylphenyl)methoxy]-4-fluoronaphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 68096294
2-Ethyl-3-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]but-3-enoic acid
CID 68096353
2-Ethyl-4-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-4-oxobutanoic acid
CID 68096354
1-[2-[1-[[2-Fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 68096373
4-[1-[[2,3-Difluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 68096785
4-[1-(Cyclohexylmethoxy)-4-fluoronaphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 68096814
1-(4-Trifluoromethyl-benzyloxy)-naphthalene-2-carboxylic acid
CID 68842049
4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
CID 68860296
4-[4-Fluoro-1-(4-phenylbutan-2-yloxy)naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 71134739
3-[2-[1-[2-(4-Fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid
CID 71134744

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid?
The IUPAC name of 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid (CID 143253117) is 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid?
The canonical SMILES for 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid is CCC(C)(CCC(=O)c1ccc2ccccc2c1OCc1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid?
The InChIKey is DAINVLOGGVCXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O4S/c1-3-25(2,24(31)32)15-14-22(30)21-13-10-18-6-4-5-7-20(18)23(21)33-16-17-8-11-19(12-9-17)34-26(27,28)29/h4-13H,3,14-16H2,1-2H3,(H,31,32).
What are the key properties of 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid?
2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid has a molecular weight of 490.54 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 143253117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).