ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate

C21H20N2O3 — CID 919564

IUPACethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1=C2CCCC[C@H]2[C@@H](c2ccccc2)C(C#N)(C#N)C1=O
InChIInChI=1S/C21H20N2O3/c1-2-26-20(25)17-15-10-6-7-11-16(15)18(14-8-4-3-5-9-14)21(12-22,13-23)19(17)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3/t16-,18-/m1/s1
InChIKeyREIBZBDQMVFGEB-SJLPKXTDSA-N
MW348.40 g/mol
LogP3.44
Rot. Bonds3

About ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate

ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 919564) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID919564
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1=C2CCCC[C@H]2[C@@H](c2ccccc2)C(C#N)(C#N)C1=O
InChIInChI=1S/C21H20N2O3/c1-2-26-20(25)17-15-10-6-7-11-16(15)18(14-8-4-3-5-9-14)21(12-22,13-23)19(17)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3/t16-,18-/m1/s1
InChIKeyREIBZBDQMVFGEB-SJLPKXTDSA-N
XLogP3.44
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 124764074
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl (3R,3aS)-2-(4-nitrophenyl)-3-phenyl-3,3a,4,5,6,7-hexahydroisoindole-1-carboxylate
CID 101242663
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 668101
ethyl (1R,2S)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 668102
ethyl 2-[(1R,2R)-2-phenylcyclopentyl]acetate
CID 141490917
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
ethyl (6R,6aR)-6-phenyl-6,6a,7,8,9,11-hexahydro-5H-benzo[b][1,4]benzodiazepine-10-carboxylate
CID 102227513
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate (CID 919564) is ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate is CCOC(=O)C1=C2CCCC[C@H]2[C@@H](c2ccccc2)C(C#N)(C#N)C1=O.
What is the InChIKey of ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is REIBZBDQMVFGEB-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-26-20(25)17-15-10-6-7-11-16(15)18(14-8-4-3-5-9-14)21(12-22,13-23)19(17)24/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3/t16-,18-/m1/s1.
What are the key properties of ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate?
ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 919564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).