methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate

C20H19F3O3 — CID 176574026

IUPACmethyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate
SMILESCOC(=O)C(CCc1ccc(C)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O3/c1-13-3-5-14(6-4-13)7-12-17(19(25)26-2)18(24)15-8-10-16(11-9-15)20(21,22)23/h3-6,8-11,17H,7,12H2,1-2H3
InChIKeyJSHCFXWMELVLBI-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.62
Rot. Bonds6

About methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate

methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate (PubChem CID 176574026) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate
PubChem CID176574026
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Namemethyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate
SMILESCOC(=O)C(CCc1ccc(C)cc1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O3/c1-13-3-5-14(6-4-13)7-12-17(19(25)26-2)18(24)15-8-10-16(11-9-15)20(21,22)23/h3-6,8-11,17H,7,12H2,1-2H3
InChIKeyJSHCFXWMELVLBI-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate
CID 176573957
ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
CID 118440277
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
4-(4-methylphenyl)-4-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594245
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate
CID 160774302

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate?
The IUPAC name of methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate (CID 176574026) is methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate?
The canonical SMILES for methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate is COC(=O)C(CCc1ccc(C)cc1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate?
The InChIKey is JSHCFXWMELVLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-13-3-5-14(6-4-13)7-12-17(19(25)26-2)18(24)15-8-10-16(11-9-15)20(21,22)23/h3-6,8-11,17H,7,12H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate?
methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate has a molecular weight of 364.36 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate is sourced from PubChem (CID 176574026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).