ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate

C22H21NO4 — CID 44582464

IUPACethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)-c1c(cn(Cc3ccccc3)c1C)CC2
InChIInChI=1S/C22H21NO4/c1-3-26-21(24)18-11-16-9-10-17-13-23(12-15-7-5-4-6-8-15)14(2)19(17)20(16)27-22(18)25/h4-8,11,13H,3,9-10,12H2,1-2H3
InChIKeyCXHCGVVGOSYMGE-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.74
Rot. Bonds4

About ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate

ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate (PubChem CID 44582464) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate
PubChem CID44582464
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nameethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)-c1c(cn(Cc3ccccc3)c1C)CC2
InChIInChI=1S/C22H21NO4/c1-3-26-21(24)18-11-16-9-10-17-13-23(12-15-7-5-4-6-8-15)14(2)19(17)20(16)27-22(18)25/h4-8,11,13H,3,9-10,12H2,1-2H3
InChIKeyCXHCGVVGOSYMGE-UHFFFAOYSA-N
XLogP3.74
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate?
The IUPAC name of ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate (CID 44582464) is ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate.
What is the SMILES notation for ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate?
The canonical SMILES for ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate is CCOC(=O)c1cc2c(oc1=O)-c1c(cn(Cc3ccccc3)c1C)CC2.
What is the InChIKey of ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate?
The InChIKey is CXHCGVVGOSYMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-26-21(24)18-11-16-9-10-17-13-23(12-15-7-5-4-6-8-15)14(2)19(17)20(16)27-22(18)25/h4-8,11,13H,3,9-10,12H2,1-2H3.
What are the key properties of ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate?
ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate is sourced from PubChem (CID 44582464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).