diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate

C30H27NO5 — CID 11677380

IUPACdiethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)c1ccccc1-c1ccccc12
InChIInChI=1S/C30H27NO5/c1-5-34-28(32)24-25(29(33)35-6-2)30(36-27(24)31-26-18(3)12-11-13-19(26)4)22-16-9-7-14-20(22)21-15-8-10-17-23(21)30/h7-17H,5-6H2,1-4H3/b31-27-
InChIKeyJVYNEWYUXATQRA-QVTSOHHYSA-N
MW481.55 g/mol
LogP5.71
Rot. Bonds5

About diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate

diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate (PubChem CID 11677380) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate.

Molecular Properties

Compound Namediethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
PubChem CID11677380
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Namediethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)c1ccccc1-c1ccccc12
InChIInChI=1S/C30H27NO5/c1-5-34-28(32)24-25(29(33)35-6-2)30(36-27(24)31-26-18(3)12-11-13-19(26)4)22-16-9-7-14-20(22)21-15-8-10-17-23(21)30/h7-17H,5-6H2,1-4H3/b31-27-
InChIKeyJVYNEWYUXATQRA-QVTSOHHYSA-N
XLogP5.71
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The IUPAC name of diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate (CID 11677380) is diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate.
What is the SMILES notation for diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The canonical SMILES for diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)c1ccccc1-c1ccccc12.
What is the InChIKey of diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The InChIKey is JVYNEWYUXATQRA-QVTSOHHYSA-N. The full InChI is InChI=1S/C30H27NO5/c1-5-34-28(32)24-25(29(33)35-6-2)30(36-27(24)31-26-18(3)12-11-13-19(26)4)22-16-9-7-14-20(22)21-15-8-10-17-23(21)30/h7-17H,5-6H2,1-4H3/b31-27-.
What are the key properties of diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate has a molecular weight of 481.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate is sourced from PubChem (CID 11677380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).