trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate

C16H17FO8 — CID 141498913

IUPACtrimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(O)(C(=O)OC)C(C(=O)OC)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H17FO8/c1-23-11(18)8-16(22,15(21)25-3)12(14(20)24-2)13(19)9-5-4-6-10(17)7-9/h4-7,12,22H,8H2,1-3H3
InChIKeyXLAGBJDZBMRJEQ-UHFFFAOYSA-N
MW356.30 g/mol
LogP0.26
Rot. Bonds7

About trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate

trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate (PubChem CID 141498913) has the molecular formula C16H17FO8 and a molecular weight of 356.30 g/mol. Its IUPAC name is trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate
PubChem CID141498913
Molecular FormulaC16H17FO8
Molecular Weight356.30 g/mol
Exact Mass356.09
IUPAC Nametrimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(O)(C(=O)OC)C(C(=O)OC)C(=O)c1cccc(F)c1
InChIInChI=1S/C16H17FO8/c1-23-11(18)8-16(22,15(21)25-3)12(14(20)24-2)13(19)9-5-4-6-10(17)7-9/h4-7,12,22H,8H2,1-3H3
InChIKeyXLAGBJDZBMRJEQ-UHFFFAOYSA-N
XLogP0.26
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-hydroxy-4-(4-isopropylphenyl)-4-oxo-2-(trifluoromethyl)butanoate
CID 3763811
Methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate
CID 4246784
Methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxotetrahydrofuran-3-carboxylate
CID 2957614
Methyl 4-(3-fluorophenyl)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 137703906
3-(2-Fluorobenzoyl)-5-methoxy-5-oxopentanoic acid
CID 138965391
3-(3-Fluorobenzoyl)-5-methoxy-5-oxopentanoic acid
CID 138966348
diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438890
diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438897
Benzoylcitronensaure
CID 10266542
Diethyl 2,3-dibenzoyltartrate
CID 129831452
3-Furancarboxylic acid, 4-[2-(4-fluorophenyl)-1-methyl-2-oxoethyl]tetrahydro-5,5-dimethyl-2-oxo-, ethyl ester
CID 4920892
Diethyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]-2-hydroxymalonate
CID 21948264

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate (CID 141498913) is trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate is COC(=O)CC(O)(C(=O)OC)C(C(=O)OC)C(=O)c1cccc(F)c1.
What is the InChIKey of trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate?
The InChIKey is XLAGBJDZBMRJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO8/c1-23-11(18)8-16(22,15(21)25-3)12(14(20)24-2)13(19)9-5-4-6-10(17)7-9/h4-7,12,22H,8H2,1-3H3.
What are the key properties of trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate?
trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate has a molecular weight of 356.30 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-(3-fluorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate is sourced from PubChem (CID 141498913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).