dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate

C19H20N2O5 — CID 101391009

IUPACdimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C19H20N2O5/c1-18(2,3)21-15-13(16(22)24-4)14(17(23)25-5)19(11-20,26-15)12-9-7-6-8-10-12/h6-10H,1-5H3/b21-15-
InChIKeyFFJHNIVSPUMLJO-QNGOZBTKSA-N
MW356.38 g/mol
LogP2.28
Rot. Bonds3

About dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate

dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate (PubChem CID 101391009) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate
PubChem CID101391009
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namedimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2)O/C1=N\C(C)(C)C
InChIInChI=1S/C19H20N2O5/c1-18(2,3)21-15-13(16(22)24-4)14(17(23)25-5)19(11-20,26-15)12-9-7-6-8-10-12/h6-10H,1-5H3/b21-15-
InChIKeyFFJHNIVSPUMLJO-QNGOZBTKSA-N
XLogP2.28
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(chloromethyl)-2-phenyl-5-(2,4,4-trimethylpentan-2-ylimino)furan-3,4-dicarboxylate
CID 102054412
Ethyl 3-tert-butylperoxy-3-cyano-3-phenylpropanoate
CID 14669672
(5z)-Dimethyl 5-(t-butylimino)-2-(bromomethyl)-2-(4-bromophenyl)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054414
(5z)-Diethyl 5-(t-butylimino)-2-(bromomethyl)-2-(4-bromo-phenyl)-2,5-dihydrofuran-3,4-dicarboxylate
CID 102054415
3-O,4-O-diethyl 2-O-methyl 5-tert-butylimino-2-phenylfuran-2,3,4-tricarboxylate
CID 102210721
dimethyl 5-cyclohexylimino-2-phenyl-2H-furan-3,4-dicarboxylate
CID 134873038
methyl (2R)-5,5-dicyano-2-phenyl-2H-furan-3-carboxylate
CID 139191048
methyl (2S)-5,5-dicyano-4-methyl-2-phenyl-2H-furan-3-carboxylate
CID 139191050
Ethyl 5-(tert-butylimino)-2-(chloromethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 139215248
Methyl 5-(tert-butylimino)-2-(chloromethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 139215254
Dimethyl 5-cyclohexylimino-2-phenyl-2-(trifluoromethyl)furan-3,4-dicarboxylate
CID 54762647
Dimethyl 2,5-dicyano-2,5-diphenyl-2,5-dihydro-3,4-furandicarboxylate
CID 7113050

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate (CID 101391009) is dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2)O/C1=N\C(C)(C)C.
What is the InChIKey of dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate?
The InChIKey is FFJHNIVSPUMLJO-QNGOZBTKSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-18(2,3)21-15-13(16(22)24-4)14(17(23)25-5)19(11-20,26-15)12-9-7-6-8-10-12/h6-10H,1-5H3/b21-15-.
What are the key properties of dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate?
dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-tert-butylimino-2-cyano-2-phenylfuran-3,4-dicarboxylate is sourced from PubChem (CID 101391009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).