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

C25H18FN3O5 — CID 98151234

IUPACdimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H18FN3O5/c1-33-23(31)18-20(15-9-7-14(11-27)8-10-15)25(12-28,13-29)21(16-5-3-4-6-17(16)26)19(22(18)30)24(32)34-2/h3-10,19-21,30H,1-2H3/t19-,20+,21-/m0/s1
InChIKeyJLPTWWKOPZQQFF-HBMCJLEFSA-N
MW459.43 g/mol
LogP3.39
Rot. Bonds4

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

dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate (PubChem CID 98151234) has the molecular formula C25H18FN3O5 and a molecular weight of 459.43 g/mol. Its IUPAC name is dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
PubChem CID98151234
Molecular FormulaC25H18FN3O5
Molecular Weight459.43 g/mol
Exact Mass459.12
IUPAC Namedimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H18FN3O5/c1-33-23(31)18-20(15-9-7-14(11-27)8-10-15)25(12-28,13-29)21(16-5-3-4-6-17(16)26)19(22(18)30)24(32)34-2/h3-10,19-21,30H,1-2H3/t19-,20+,21-/m0/s1
InChIKeyJLPTWWKOPZQQFF-HBMCJLEFSA-N
XLogP3.39
TPSA144.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl (3R,4R,6R)-5,5-dicyano-4-(4-fluorophenyl)-2-hydroxy-6-phenylcyclohexene-1,3-dicarboxylate
CID 100883085
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-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
CID 98151221
trimethyl 12-cyano-10-hydroxytricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraene-9,11,12-tricarboxylate
CID 71676552
dimethyl (3R,4S,6R)-5,5-dicyano-4-(4-ethoxyphenyl)-2-hydroxy-6-(4-methylphenyl)cyclohexene-1,3-dicarboxylate
CID 98151217
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
methyl 3,3-dicyano-2,4-bis(4-fluorophenyl)-6-methyl-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398368
2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 5117402
trimethyl (2S,3R,8aR)-3-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarboxylate
CID 11917248
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3239236
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate?
The IUPAC name of dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate (CID 98151234) is dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate is COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccccc2F)C(C#N)(C#N)[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate?
The InChIKey is JLPTWWKOPZQQFF-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H18FN3O5/c1-33-23(31)18-20(15-9-7-14(11-27)8-10-15)25(12-28,13-29)21(16-5-3-4-6-17(16)26)19(22(18)30)24(32)34-2/h3-10,19-21,30H,1-2H3/t19-,20+,21-/m0/s1.
What are the key properties of dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate?
dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate has a molecular weight of 459.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S,6S)-5,5-dicyano-6-(4-cyanophenyl)-4-(2-fluorophenyl)-2-hydroxycyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 98151234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).