methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate

C18H14F2O4 — CID 101230887

IUPACmethyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14F2O4/c1-24-18(23)15(17(22)12-4-8-14(20)9-5-12)10-16(21)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3
InChIKeyVPSFWOHJTPFJDP-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.21
Rot. Bonds6

About methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate

methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 101230887) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID101230887
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Namemethyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14F2O4/c1-24-18(23)15(17(22)12-4-8-14(20)9-5-12)10-16(21)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3
InChIKeyVPSFWOHJTPFJDP-UHFFFAOYSA-N
XLogP3.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 11210135
ethane;methyl 4-(4-fluorophenyl)-2-(4-methylbenzoyl)butanoate
CID 176573957
methyl (2R)-2-(4-fluorobenzoyl)-3-oxobutanoate
CID 98079477
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
CID 137473779
methyl 2-(4-chlorobenzoyl)-4-oxohexanoate
CID 11219801
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
2-amino-1-(4-fluorophenyl)-3-methoxypropan-1-one
CID 116594008
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
butyl 2-benzoyl-4-oxo-4-phenylbutanoate
CID 101230883

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate (CID 101230887) is methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is VPSFWOHJTPFJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O4/c1-24-18(23)15(17(22)12-4-8-14(20)9-5-12)10-16(21)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3.
What are the key properties of methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate?
methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 332.30 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 101230887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).