cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile

C28H22N2O2 — CID 56949788

IUPACcis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile
SMILESCOc1ccccc1[C@@H]1/C(=C\c2ccccc2)C(=O)C[C@@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C28H22N2O2/c1-32-26-15-9-8-14-22(26)27-23(16-20-10-4-2-5-11-20)25(31)17-24(28(27,18-29)19-30)21-12-6-3-7-13-21/h2-16,24,27H,17H2,1H3/b23-16-/t24-,27+/m0/s1
InChIKeyTUWHZLHKVKEPMV-QJGHKKGGSA-N
MW418.50 g/mol
LogP5.65
Rot. Bonds4

About cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile

cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile (PubChem CID 56949788) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile.

Molecular Properties

Compound Namecis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile
PubChem CID56949788
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Namecis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile
SMILESCOc1ccccc1[C@@H]1/C(=C\c2ccccc2)C(=O)C[C@@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C28H22N2O2/c1-32-26-15-9-8-14-22(26)27-23(16-20-10-4-2-5-11-20)25(31)17-24(28(27,18-29)19-30)21-12-6-3-7-13-21/h2-16,24,27H,17H2,1H3/b23-16-/t24-,27+/m0/s1
InChIKeyTUWHZLHKVKEPMV-QJGHKKGGSA-N
XLogP5.65
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile with MolForge

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Related Compounds

(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607007
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 4138377
1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
CID 69303844
1-ethyl-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 90667223
(4R)-4-(2-methoxyphenyl)oxolan-2-one
CID 125041277
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393
8-methoxy-4-phenyl-3,4-dihydro-1H-naphthalen-2-one
CID 56926900
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-phenylcyclohexan-1-one
CID 68642813
2-benzylidene-9-(2-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162879710
(5R)-5-(2-methoxyphenyl)imidazolidine-2,4-dione
CID 94255380
2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 143690374

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile?
The IUPAC name of cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile (CID 56949788) is cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile.
What is the SMILES notation for cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile?
The canonical SMILES for cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile is COc1ccccc1[C@@H]1/C(=C\c2ccccc2)C(=O)C[C@@H](c2ccccc2)C1(C#N)C#N.
What is the InChIKey of cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile?
The InChIKey is TUWHZLHKVKEPMV-QJGHKKGGSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-32-26-15-9-8-14-22(26)27-23(16-20-10-4-2-5-11-20)25(31)17-24(28(27,18-29)19-30)21-12-6-3-7-13-21/h2-16,24,27H,17H2,1H3/b23-16-/t24-,27+/m0/s1.
What are the key properties of cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile?
cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile has a molecular weight of 418.50 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile is sourced from PubChem (CID 56949788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).