ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate

C21H25FO3 — CID 176573957

IUPACethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate
SMILESCC.COC(=O)C(CCc1ccc(F)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19FO3.C2H6/c1-13-3-8-15(9-4-13)18(21)17(19(22)23-2)12-7-14-5-10-16(20)11-6-14;1-2/h3-6,8-11,17H,7,12H2,1-2H3;1-2H3
InChIKeyPSJRGLZJJPSQQV-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.77
Rot. Bonds6

About ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate

ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate (PubChem CID 176573957) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate.

Molecular Properties

Compound Nameethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate
PubChem CID176573957
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Nameethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate
SMILESCC.COC(=O)C(CCc1ccc(F)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19FO3.C2H6/c1-13-3-8-15(9-4-13)18(21)17(19(22)23-2)12-7-14-5-10-16(20)11-6-14;1-2/h3-6,8-11,17H,7,12H2,1-2H3;1-2H3
InChIKeyPSJRGLZJJPSQQV-UHFFFAOYSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.77
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

methyl 4-(4-methylphenyl)-2-[4-(trifluoromethyl)benzoyl]butanoate
CID 176574026
ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
CID 118440277
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
CID 101230887
1-fluoro-4-methylbenzene;1-fluoro-4-[2-(4-methylphenyl)ethyl]benzene
CID 144561335
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 134030150
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
N-[(1R)-2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]-4-methylbenzamide
CID 34256707
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
CID 98079477
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate?
The IUPAC name of ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate (CID 176573957) is ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate.
What is the SMILES notation for ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate?
The canonical SMILES for ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate is CC.COC(=O)C(CCc1ccc(F)cc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate?
The InChIKey is PSJRGLZJJPSQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO3.C2H6/c1-13-3-8-15(9-4-13)18(21)17(19(22)23-2)12-7-14-5-10-16(20)11-6-14;1-2/h3-6,8-11,17H,7,12H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate?
ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate has a molecular weight of 344.43 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate is sourced from PubChem (CID 176573957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).