dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate

C16H16F2O5 — CID 69088306

IUPACdimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)(c2ccc(F)cc2F)CCC1=O
InChIInChI=1S/C16H16F2O5/c1-22-14(20)10-8-16(15(21)23-2,6-5-13(10)19)11-4-3-9(17)7-12(11)18/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyLQCAREAWGKGYTK-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.92
Rot. Bonds3

About dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate

dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate (PubChem CID 69088306) has the molecular formula C16H16F2O5 and a molecular weight of 326.30 g/mol. Its IUPAC name is dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
PubChem CID69088306
Molecular FormulaC16H16F2O5
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Namedimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)(c2ccc(F)cc2F)CCC1=O
InChIInChI=1S/C16H16F2O5/c1-22-14(20)10-8-16(15(21)23-2,6-5-13(10)19)11-4-3-9(17)7-12(11)18/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyLQCAREAWGKGYTK-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.92
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 dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate (CID 69088306) is dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate is COC(=O)C1CC(C(=O)OC)(c2ccc(F)cc2F)CCC1=O.
What is the InChIKey of dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is LQCAREAWGKGYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O5/c1-22-14(20)10-8-16(15(21)23-2,6-5-13(10)19)11-4-3-9(17)7-12(11)18/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate?
dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 326.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2,4-difluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 69088306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).