diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C21H27NO7 — CID 2925396

IUPACdiethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H27NO7/c1-5-28-19(25)17-15(24)11-21(4,27)18(20(26)29-6-2)16(17)13-7-9-14(10-8-13)22-12(3)23/h7-10,16-18,27H,5-6,11H2,1-4H3,(H,22,23)
InChIKeySWCVXGVAEYQOLS-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.81
Rot. Bonds6

About diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2925396) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID2925396
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Namediethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H27NO7/c1-5-28-19(25)17-15(24)11-21(4,27)18(20(26)29-6-2)16(17)13-7-9-14(10-8-13)22-12(3)23/h7-10,16-18,27H,5-6,11H2,1-4H3,(H,22,23)
InChIKeySWCVXGVAEYQOLS-UHFFFAOYSA-N
XLogP1.81
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 2925396) is diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(NC(C)=O)cc1.
What is the InChIKey of diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is SWCVXGVAEYQOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-5-28-19(25)17-15(24)11-21(4,27)18(20(26)29-6-2)16(17)13-7-9-14(10-8-13)22-12(3)23/h7-10,16-18,27H,5-6,11H2,1-4H3,(H,22,23).
What are the key properties of diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-acetamidophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2925396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).