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

C21H20N2O3 — CID 590380

IUPACethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1(C#N)C(=O)C(c2ccccc2)C2CCCCC2=C1C#N
InChIInChI=1S/C21H20N2O3/c1-2-26-20(25)21(13-23)17(12-22)15-10-6-7-11-16(15)18(19(21)24)14-8-4-3-5-9-14/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3
InChIKeyUOSFJDGSTWTMSR-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.44
Rot. Bonds3

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

ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate (PubChem CID 590380) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate
PubChem CID590380
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1(C#N)C(=O)C(c2ccccc2)C2CCCCC2=C1C#N
InChIInChI=1S/C21H20N2O3/c1-2-26-20(25)21(13-23)17(12-22)15-10-6-7-11-16(15)18(19(21)24)14-8-4-3-5-9-14/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3
InChIKeyUOSFJDGSTWTMSR-UHFFFAOYSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate (CID 590380) is ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate is CCOC(=O)C1(C#N)C(=O)C(c2ccccc2)C2CCCCC2=C1C#N.
What is the InChIKey of ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The InChIKey is UOSFJDGSTWTMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-26-20(25)21(13-23)17(12-22)15-10-6-7-11-16(15)18(19(21)24)14-8-4-3-5-9-14/h3-5,8-9,16,18H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate?
ethyl 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-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 1,2-dicyano-3-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 590380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).