dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate

C24H19FN2O5 — CID 100883085

IUPACdimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C24H19FN2O5/c1-31-22(29)17-19(14-6-4-3-5-7-14)24(12-26,13-27)20(15-8-10-16(25)11-9-15)18(21(17)28)23(30)32-2/h3-11,18-20,28H,1-2H3/t18-,19+,20+/m1/s1
InChIKeyPRXFMTTUJTWQJI-AABGKKOBSA-N
MW434.42 g/mol
LogP3.51
Rot. Bonds4

About dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate

dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate (PubChem CID 100883085) has the molecular formula C24H19FN2O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
PubChem CID100883085
Molecular FormulaC24H19FN2O5
Molecular Weight434.42 g/mol
Exact Mass434.13
IUPAC Namedimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C24H19FN2O5/c1-31-22(29)17-19(14-6-4-3-5-7-14)24(12-26,13-27)20(15-8-10-16(25)11-9-15)18(21(17)28)23(30)32-2/h3-11,18-20,28H,1-2H3/t18-,19+,20+/m1/s1
InChIKeyPRXFMTTUJTWQJI-AABGKKOBSA-N
XLogP3.51
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151234
dimethyl (3S,4S,6R)-5,5-dicyano-6-(4-cyanophenyl)-4-(4-ethoxyphenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
CID 98151236
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
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398368
trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
CID 71676552
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 7242336

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate (CID 100883085) is dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate is COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate?
The InChIKey is PRXFMTTUJTWQJI-AABGKKOBSA-N. The full InChI is InChI=1S/C24H19FN2O5/c1-31-22(29)17-19(14-6-4-3-5-7-14)24(12-26,13-27)20(15-8-10-16(25)11-9-15)18(21(17)28)23(30)32-2/h3-11,18-20,28H,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate?
dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate has a molecular weight of 434.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 100883085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).