ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate

C20H21FO5S — CID 146569081

IUPACethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate
SMILESCCOC(=O)C(CCc1ccc(F)cc1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H21FO5S/c1-3-26-20(23)18(12-9-14-7-10-16(21)11-8-14)19(22)15-5-4-6-17(13-15)27(2,24)25/h4-8,10-11,13,18H,3,9,12H2,1-2H3
InChIKeyHJYDZHHMNOOGOB-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.22
Rot. Bonds8

About ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate

ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate (PubChem CID 146569081) has the molecular formula C20H21FO5S and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate
PubChem CID146569081
Molecular FormulaC20H21FO5S
Molecular Weight392.45 g/mol
Exact Mass392.11
IUPAC Nameethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate
SMILESCCOC(=O)C(CCc1ccc(F)cc1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H21FO5S/c1-3-26-20(23)18(12-9-14-7-10-16(21)11-8-14)19(22)15-5-4-6-17(13-15)27(2,24)25/h4-8,10-11,13,18H,3,9,12H2,1-2H3
InChIKeyHJYDZHHMNOOGOB-UHFFFAOYSA-N
XLogP3.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate (CID 146569081) is ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate is CCOC(=O)C(CCc1ccc(F)cc1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate?
The InChIKey is HJYDZHHMNOOGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO5S/c1-3-26-20(23)18(12-9-14-7-10-16(21)11-8-14)19(22)15-5-4-6-17(13-15)27(2,24)25/h4-8,10-11,13,18H,3,9,12H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate?
ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate has a molecular weight of 392.45 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-(3-methylsulfonylbenzoyl)butanoate is sourced from PubChem (CID 146569081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).