diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate

C31H27NO6 — CID 11598668

IUPACdiethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1ccccc1-c1ccccc12
InChIInChI=1S/C31H27NO6/c1-5-36-29(34)24-25(30(35)37-6-2)31(38-28(24)32-26-18(3)12-11-13-19(26)4)23-17-10-9-15-21(23)20-14-7-8-16-22(20)27(31)33/h7-17H,5-6H2,1-4H3/b32-28-
InChIKeyAHICAJKJNLUVOY-BLCKFSMSSA-N
MW509.56 g/mol
LogP5.55
Rot. Bonds5

About diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate

diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate (PubChem CID 11598668) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate
PubChem CID11598668
Molecular FormulaC31H27NO6
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC Namediethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1ccccc1-c1ccccc12
InChIInChI=1S/C31H27NO6/c1-5-36-29(34)24-25(30(35)37-6-2)31(38-28(24)32-26-18(3)12-11-13-19(26)4)23-17-10-9-15-21(23)20-14-7-8-16-22(20)27(31)33/h7-17H,5-6H2,1-4H3/b32-28-
InChIKeyAHICAJKJNLUVOY-BLCKFSMSSA-N
XLogP5.55
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.55
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-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate?
The IUPAC name of diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate (CID 11598668) is diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate?
The canonical SMILES for diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2(O/C1=N\c1c(C)cccc1C)C(=O)c1ccccc1-c1ccccc12.
What is the InChIKey of diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate?
The InChIKey is AHICAJKJNLUVOY-BLCKFSMSSA-N. The full InChI is InChI=1S/C31H27NO6/c1-5-36-29(34)24-25(30(35)37-6-2)31(38-28(24)32-26-18(3)12-11-13-19(26)4)23-17-10-9-15-21(23)20-14-7-8-16-22(20)27(31)33/h7-17H,5-6H2,1-4H3/b32-28-.
What are the key properties of diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate?
diethyl 5-(2,6-dimethylphenyl)imino-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate has a molecular weight of 509.56 g/mol, XLogP of 5.55, 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-10'-oxospiro[furan-2,9'-phenanthrene]-3,4-dicarboxylate is sourced from PubChem (CID 11598668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).