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

C21H19NO4 — CID 44582429

IUPACethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)-c1cn(Cc3ccccc3)cc1CC2
InChIInChI=1S/C21H19NO4/c1-2-25-20(23)17-10-15-8-9-16-12-22(11-14-6-4-3-5-7-14)13-18(16)19(15)26-21(17)24/h3-7,10,12-13H,2,8-9,11H2,1H3
InChIKeyPACWTCYVZWFZCI-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.43
Rot. Bonds4

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

ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate (PubChem CID 44582429) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate
PubChem CID44582429
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)-c1cn(Cc3ccccc3)cc1CC2
InChIInChI=1S/C21H19NO4/c1-2-25-20(23)17-10-15-8-9-16-12-22(11-14-6-4-3-5-7-14)13-18(16)19(15)26-21(17)24/h3-7,10,12-13H,2,8-9,11H2,1H3
InChIKeyPACWTCYVZWFZCI-UHFFFAOYSA-N
XLogP3.43
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate?
The IUPAC name of ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate (CID 44582429) is ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate.
What is the SMILES notation for ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate?
The canonical SMILES for ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate is CCOC(=O)c1cc2c(oc1=O)-c1cn(Cc3ccccc3)cc1CC2.
What is the InChIKey of ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate?
The InChIKey is PACWTCYVZWFZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-25-20(23)17-10-15-8-9-16-12-22(11-14-6-4-3-5-7-14)13-18(16)19(15)26-21(17)24/h3-7,10,12-13H,2,8-9,11H2,1H3.
What are the key properties of ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate?
ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-benzyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3-carboxylate is sourced from PubChem (CID 44582429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).