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

C29H25NO6 — CID 11583887

IUPACdiethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1cccc3cccc2c13
InChIInChI=1S/C29H25NO6/c1-5-34-27(32)22-23(28(33)35-6-2)29(36-26(22)30-24-16(3)10-7-11-17(24)4)20-15-9-13-18-12-8-14-19(21(18)20)25(29)31/h7-15H,5-6H2,1-4H3/b30-26-
InChIKeyINOUADGUACOWRQ-BXVZCJGGSA-N
MW483.52 g/mol
LogP5.03
Rot. Bonds5

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

diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate (PubChem CID 11583887) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate.

Molecular Properties

Compound Namediethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
PubChem CID11583887
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Namediethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1cccc3cccc2c13
InChIInChI=1S/C29H25NO6/c1-5-34-27(32)22-23(28(33)35-6-2)29(36-26(22)30-24-16(3)10-7-11-17(24)4)20-15-9-13-18-12-8-14-19(21(18)20)25(29)31/h7-15H,5-6H2,1-4H3/b30-26-
InChIKeyINOUADGUACOWRQ-BXVZCJGGSA-N
XLogP5.03
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The IUPAC name of diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate (CID 11583887) is diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate.
What is the SMILES notation for diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The canonical SMILES for diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1cccc3cccc2c13.
What is the InChIKey of diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
The InChIKey is INOUADGUACOWRQ-BXVZCJGGSA-N. The full InChI is InChI=1S/C29H25NO6/c1-5-34-27(32)22-23(28(33)35-6-2)29(36-26(22)30-24-16(3)10-7-11-17(24)4)20-15-9-13-18-12-8-14-19(21(18)20)25(29)31/h7-15H,5-6H2,1-4H3/b30-26-.
What are the key properties of diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate?
diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate has a molecular weight of 483.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5'-(2,6-dimethylphenyl)imino-2-oxospiro[acenaphthylene-1,2'-furan]-3',4'-dicarboxylate is sourced from PubChem (CID 11583887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).