dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate

C27H21NO6 — CID 11648185

IUPACdimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1cccc3cccc2c13
InChIInChI=1S/C27H21NO6/c1-14-8-5-9-15(2)22(14)28-24-20(25(30)32-3)21(26(31)33-4)27(34-24)18-13-7-11-16-10-6-12-17(19(16)18)23(27)29/h5-13H,1-4H3/b28-24-
InChIKeyYSGAHWYNQCYYPQ-COOPMVRXSA-N
MW455.47 g/mol
LogP4.25
Rot. Bonds3

About dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate

dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate (PubChem CID 11648185) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
PubChem CID11648185
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Namedimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1cccc3cccc2c13
InChIInChI=1S/C27H21NO6/c1-14-8-5-9-15(2)22(14)28-24-20(25(30)32-3)21(26(31)33-4)27(34-24)18-13-7-11-16-10-6-12-17(19(16)18)23(27)29/h5-13H,1-4H3/b28-24-
InChIKeyYSGAHWYNQCYYPQ-COOPMVRXSA-N
XLogP4.25
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The IUPAC name of dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate (CID 11648185) is dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1cccc3cccc2c13.
What is the InChIKey of dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The InChIKey is YSGAHWYNQCYYPQ-COOPMVRXSA-N. The full InChI is InChI=1S/C27H21NO6/c1-14-8-5-9-15(2)22(14)28-24-20(25(30)32-3)21(26(31)33-4)27(34-24)18-13-7-11-16-10-6-12-17(19(16)18)23(27)29/h5-13H,1-4H3/b28-24-.
What are the key properties of dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate has a molecular weight of 455.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate is sourced from PubChem (CID 11648185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).