dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate

C21H21NO7 — CID 11292483

IUPACdimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC(=O)c3ccccc32)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H21NO7/c1-26-19(24)15-16(20(25)27-2)21(14-11-7-6-10-13(14)18(23)29-21)28-17(15)22-12-8-4-3-5-9-12/h6-7,10-12H,3-5,8-9H2,1-2H3/b22-17-
InChIKeyQDRAWJBKBXEBDR-XLNRJJMWSA-N
MW399.40 g/mol
LogP2.41
Rot. Bonds3

About dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate

dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate (PubChem CID 11292483) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate
PubChem CID11292483
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namedimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC(=O)c3ccccc32)O/C1=N\C1CCCCC1
InChIInChI=1S/C21H21NO7/c1-26-19(24)15-16(20(25)27-2)21(14-11-7-6-10-13(14)18(23)29-21)28-17(15)22-12-8-4-3-5-9-12/h6-7,10-12H,3-5,8-9H2,1-2H3/b22-17-
InChIKeyQDRAWJBKBXEBDR-XLNRJJMWSA-N
XLogP2.41
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
CID 11706302
dimethyl 2-(bromomethyl)-2-(4-bromophenyl)-5-cyclohexyliminofuran-3,4-dicarboxylate
CID 24894384
ditert-butyl 1'-benzyl-5-cyclohexylimino-2'-oxospiro[furan-2,3'-indole]-3,4-dicarboxylate
CID 10918853
tetramethyl (9S,9aS)-3-cyano-2-(cyclohexylamino)-5'-cyclohexylimino-7-methylspiro[cyclopenta[b]chromene-9,2'-furan]-1,3',4',9a-tetracarboxylate
CID 71619685
cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 55360247
dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate
CID 102508783
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
methyl 2-cyclohexyloxybenzoate
CID 11345342
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
dimethyl (1S,10S)-1,10-dimethyl-12-oxatetracyclo[7.5.0.02,7.011,13]tetradeca-2,4,6,8-tetraene-8,10-dicarboxylate
CID 163051660
(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102275933
dimethyl 4-cyclohexyl-2-oxo-7-phenyl-4-azatricyclo[6.4.0.03,5]dodeca-1(12),6,8,10-tetraene-5,6-dicarboxylate
CID 171976226

Frequently Asked Questions

What is the IUPAC name of dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate?
The IUPAC name of dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate (CID 11292483) is dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(OC(=O)c3ccccc32)O/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate?
The InChIKey is QDRAWJBKBXEBDR-XLNRJJMWSA-N. The full InChI is InChI=1S/C21H21NO7/c1-26-19(24)15-16(20(25)27-2)21(14-11-7-6-10-13(14)18(23)29-21)28-17(15)22-12-8-4-3-5-9-12/h6-7,10-12H,3-5,8-9H2,1-2H3/b22-17-.
What are the key properties of dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate?
dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate is sourced from PubChem (CID 11292483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).