ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate

C15H15NO3 — CID 134899696

IUPACethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate
SMILESC=C1COC(c2ccccc2)C1(C#N)C(=O)OCC
InChIInChI=1S/C15H15NO3/c1-3-18-14(17)15(10-16)11(2)9-19-13(15)12-7-5-4-6-8-12/h4-8,13H,2-3,9H2,1H3
InChIKeyRWVLMECTKMZXMR-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.39
Rot. Bonds3

About ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate

ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate (PubChem CID 134899696) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate
PubChem CID134899696
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate
SMILESC=C1COC(c2ccccc2)C1(C#N)C(=O)OCC
InChIInChI=1S/C15H15NO3/c1-3-18-14(17)15(10-16)11(2)9-19-13(15)12-7-5-4-6-8-12/h4-8,13H,2-3,9H2,1H3
InChIKeyRWVLMECTKMZXMR-UHFFFAOYSA-N
XLogP2.39
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

gamma-Phenyl-gamma-butyrolactone
CID 13884
2-Furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester
CID 123302
4-Acetyl-5-phenyloxolan-2-one
CID 3040835
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-(p-tolyl)-, (E)-
CID 21789883
4-Methyl-3-methylidene-5-phenyloxolan-2-one
CID 11446798
(4S,5R)-4-methyl-3-methylidene-5-phenyloxolan-2-one
CID 13483239
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
5-Oxo-2-phenyloxolane-3-carboxylic acid
CID 202845
Sodium 5-oxo-2-phenyloxolane-3-carboxylate
CID 23708902
rac-(2R,3R)-2-phenyloxolane-3-carboxylic acid
CID 51892934
(4R,5R)-5-heptyl-4-phenylmethoxyoxolan-2-one
CID 44426426
4-[(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-3-oxo-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-1-yl]benzonitrile
CID 44561636

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate?
The IUPAC name of ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate (CID 134899696) is ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate is C=C1COC(c2ccccc2)C1(C#N)C(=O)OCC.
What is the InChIKey of ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate?
The InChIKey is RWVLMECTKMZXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-3-18-14(17)15(10-16)11(2)9-19-13(15)12-7-5-4-6-8-12/h4-8,13H,2-3,9H2,1H3.
What are the key properties of ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate?
ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-methylidene-2-phenyloxolane-3-carboxylate is sourced from PubChem (CID 134899696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).