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

C28H23NO5 — CID 11496173

IUPACdimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(O/C1=N\c1c(C)cccc1C)c1ccccc1-c1ccccc12
InChIInChI=1S/C28H23NO5/c1-16-10-9-11-17(2)24(16)29-25-22(26(30)32-3)23(27(31)33-4)28(34-25)20-14-7-5-12-18(20)19-13-6-8-15-21(19)28/h5-15H,1-4H3/b29-25-
InChIKeyWNNYXYMOSAOWCX-GNVQSUKOSA-N
MW453.49 g/mol
LogP4.93
Rot. Bonds3

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

dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate (PubChem CID 11496173) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
PubChem CID11496173
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Namedimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(O/C1=N\c1c(C)cccc1C)c1ccccc1-c1ccccc12
InChIInChI=1S/C28H23NO5/c1-16-10-9-11-17(2)24(16)29-25-22(26(30)32-3)23(27(31)33-4)28(34-25)20-14-7-5-12-18(20)19-13-6-8-15-21(19)28/h5-15H,1-4H3/b29-25-
InChIKeyWNNYXYMOSAOWCX-GNVQSUKOSA-N
XLogP4.93
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.93
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 dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The IUPAC name of dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate (CID 11496173) is dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(O/C1=N\c1c(C)cccc1C)c1ccccc1-c1ccccc12.
What is the InChIKey of dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
The InChIKey is WNNYXYMOSAOWCX-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H23NO5/c1-16-10-9-11-17(2)24(16)29-25-22(26(30)32-3)23(27(31)33-4)28(34-25)20-14-7-5-12-18(20)19-13-6-8-15-21(19)28/h5-15H,1-4H3/b29-25-.
What are the key properties of dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate?
dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate has a molecular weight of 453.49 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5'-(2,6-dimethylphenyl)iminospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate is sourced from PubChem (CID 11496173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).