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

C25H18FN3O5 — CID 74464637

IUPACdimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C(c2ccc(C#N)cc2)C(C#N)(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C25H18FN3O5/c1-33-23(31)18-20(15-5-3-14(11-27)4-6-15)25(12-28,13-29)21(16-7-9-17(26)10-8-16)19(22(18)30)24(32)34-2/h3-10,18-21H,1-2H3
InChIKeyDDEGBVPPMJPBGJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.76
Rot. Bonds4

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

dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate (PubChem CID 74464637) has the molecular formula C25H18FN3O5 and a molecular weight of 459.43 g/mol. Its IUPAC name is dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
PubChem CID74464637
Molecular FormulaC25H18FN3O5
Molecular Weight459.43 g/mol
Exact Mass459.12
IUPAC Namedimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C(c2ccc(C#N)cc2)C(C#N)(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C25H18FN3O5/c1-33-23(31)18-20(15-5-3-14(11-27)4-6-15)25(12-28,13-29)21(16-7-9-17(26)10-8-16)19(22(18)30)24(32)34-2/h3-10,18-21H,1-2H3
InChIKeyDDEGBVPPMJPBGJ-UHFFFAOYSA-N
XLogP2.76
TPSA141.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
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 (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151236
dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151234
methyl (3R,4R)-6-amino-5-cyano-4-(4-fluorophenyl)-2-imino-3,4-dihydrothiopyran-3-carboxylate
CID 6948295
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
CID 139267485
(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 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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate (CID 74464637) is dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C(c2ccc(C#N)cc2)C(C#N)(C#N)C1c1ccc(F)cc1.
What is the InChIKey of dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is DDEGBVPPMJPBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O5/c1-33-23(31)18-20(15-5-3-14(11-27)4-6-15)25(12-28,13-29)21(16-7-9-17(26)10-8-16)19(22(18)30)24(32)34-2/h3-10,18-21H,1-2H3.
What are the key properties of dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate?
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 459.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 74464637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).