diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C23H33NO6 — CID 2868410

IUPACdiethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H33NO6/c1-6-24(7-2)16-12-10-15(11-13-16)18-19(21(26)29-8-3)17(25)14-23(5,28)20(18)22(27)30-9-4/h10-13,18-20,28H,6-9,14H2,1-5H3
InChIKeyPINLPLCLAXZGLQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.70
Rot. Bonds8

About diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 2868410) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID2868410
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Namediethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H33NO6/c1-6-24(7-2)16-12-10-15(11-13-16)18-19(21(26)29-8-3)17(25)14-23(5,28)20(18)22(27)30-9-4/h10-13,18-20,28H,6-9,14H2,1-5H3
InChIKeyPINLPLCLAXZGLQ-UHFFFAOYSA-N
XLogP2.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 2868410) is diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(CC)CC)cc1.
What is the InChIKey of diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is PINLPLCLAXZGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO6/c1-6-24(7-2)16-12-10-15(11-13-16)18-19(21(26)29-8-3)17(25)14-23(5,28)20(18)22(27)30-9-4/h10-13,18-20,28H,6-9,14H2,1-5H3.
What are the key properties of diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 2868410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).