methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate

C19H18F2O3 — CID 2808530

IUPACmethyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)(Cc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C19H18F2O3/c1-13(22)19(18(23)24-2,11-14-3-7-16(20)8-4-14)12-15-5-9-17(21)10-6-15/h3-10H,11-12H2,1-2H3
InChIKeyGFHUVRRZQOZEHX-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.50
Rot. Bonds6

About methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate

methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate (PubChem CID 2808530) has the molecular formula C19H18F2O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate
PubChem CID2808530
Molecular FormulaC19H18F2O3
Molecular Weight332.35 g/mol
Exact Mass332.12
IUPAC Namemethyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)(Cc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C19H18F2O3/c1-13(22)19(18(23)24-2,11-14-3-7-16(20)8-4-14)12-15-5-9-17(21)10-6-15/h3-10H,11-12H2,1-2H3
InChIKeyGFHUVRRZQOZEHX-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate (CID 2808530) is methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate is COC(=O)C(Cc1ccc(F)cc1)(Cc1ccc(F)cc1)C(C)=O.
What is the InChIKey of methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate?
The InChIKey is GFHUVRRZQOZEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O3/c1-13(22)19(18(23)24-2,11-14-3-7-16(20)8-4-14)12-15-5-9-17(21)10-6-15/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate?
methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate has a molecular weight of 332.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis[(4-fluorophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 2808530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).