diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate

C25H25NO6 — CID 25256805

IUPACdiethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)-c1c(c(C(=O)OCC)n(Cc3ccccc3)c1C)CC2
InChIInChI=1S/C25H25NO6/c1-4-30-23(27)19-13-17-11-12-18-20(22(17)32-24(19)28)15(3)26(21(18)25(29)31-5-2)14-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12,14H2,1-3H3
InChIKeyJBDPEMUJISZXQD-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.92
Rot. Bonds6

About diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate

diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate (PubChem CID 25256805) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate
PubChem CID25256805
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namediethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)-c1c(c(C(=O)OCC)n(Cc3ccccc3)c1C)CC2
InChIInChI=1S/C25H25NO6/c1-4-30-23(27)19-13-17-11-12-18-20(22(17)32-24(19)28)15(3)26(21(18)25(29)31-5-2)14-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12,14H2,1-3H3
InChIKeyJBDPEMUJISZXQD-UHFFFAOYSA-N
XLogP3.92
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate?
The IUPAC name of diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate (CID 25256805) is diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate.
What is the SMILES notation for diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate?
The canonical SMILES for diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate is CCOC(=O)c1cc2c(oc1=O)-c1c(c(C(=O)OCC)n(Cc3ccccc3)c1C)CC2.
What is the InChIKey of diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate?
The InChIKey is JBDPEMUJISZXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-30-23(27)19-13-17-11-12-18-20(22(17)32-24(19)28)15(3)26(21(18)25(29)31-5-2)14-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12,14H2,1-3H3.
What are the key properties of diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate?
diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate is sourced from PubChem (CID 25256805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).