dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate

C25H21FN2O5 — CID 75662854

IUPACdimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C(c2ccc(F)cc2)C(C#N)(C#N)C1c1ccc(C)cc1
InChIInChI=1S/C25H21FN2O5/c1-14-4-6-15(7-5-14)20-18(23(30)32-2)22(29)19(24(31)33-3)21(25(20,12-27)13-28)16-8-10-17(26)11-9-16/h4-11,18-21H,1-3H3
InChIKeyXWTKSAHIYNSFRT-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.20
Rot. Bonds4

About dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate

dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate (PubChem CID 75662854) has the molecular formula C25H21FN2O5 and a molecular weight of 448.45 g/mol. Its IUPAC name is dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
PubChem CID75662854
Molecular FormulaC25H21FN2O5
Molecular Weight448.45 g/mol
Exact Mass448.14
IUPAC Namedimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C(c2ccc(F)cc2)C(C#N)(C#N)C1c1ccc(C)cc1
InChIInChI=1S/C25H21FN2O5/c1-14-4-6-15(7-5-14)20-18(23(30)32-2)22(29)19(24(31)33-3)21(25(20,12-27)13-28)16-8-10-17(26)11-9-16/h4-11,18-21H,1-3H3
InChIKeyXWTKSAHIYNSFRT-UHFFFAOYSA-N
XLogP3.20
TPSA117.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
CID 100883085
dimethyl (1R,3R,4R,6R)-5,5-dicyano-4,6-bis(furan-2-yl)-2-oxocyclohexane-1,3-dicarboxylate
CID 7313841
dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
CID 98151217
dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
CID 98151221
methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398368
methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139078700
methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate
CID 135026537
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064
(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 7242336
methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate
CID 6948295
dimethyl 4-(4-fluorophenyl)-6-methyl-2-methylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 3618620

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate (CID 75662854) is dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C(c2ccc(F)cc2)C(C#N)(C#N)C1c1ccc(C)cc1.
What is the InChIKey of dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is XWTKSAHIYNSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5/c1-14-4-6-15(7-5-14)20-18(23(30)32-2)22(29)19(24(31)33-3)21(25(20,12-27)13-28)16-8-10-17(26)11-9-16/h4-11,18-21H,1-3H3.
What are the key properties of dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate?
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 448.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 75662854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).