dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C21H27FO6 — CID 2878225

IUPACdipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C21H27FO6/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-6-8-14(22)9-7-13/h6-9,11-12,16-18,26H,10H2,1-5H3
InChIKeyXJTOZJAEUQGOBW-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.77
Rot. Bonds5

About dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2878225) has the molecular formula C21H27FO6 and a molecular weight of 394.44 g/mol. Its IUPAC name is dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID2878225
Molecular FormulaC21H27FO6
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Namedipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C21H27FO6/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-6-8-14(22)9-7-13/h6-9,11-12,16-18,26H,10H2,1-5H3
InChIKeyXJTOZJAEUQGOBW-UHFFFAOYSA-N
XLogP2.77
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 2878225) is dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1ccc(F)cc1.
What is the InChIKey of dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is XJTOZJAEUQGOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO6/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-6-8-14(22)9-7-13/h6-9,11-12,16-18,26H,10H2,1-5H3.
What are the key properties of dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 394.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2878225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).