diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate

C26H27NO7 — CID 44582495

IUPACdiethyl 8-[(4-methoxyphenyl)methyl]-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(Cc3ccc(OC)cc3)c1C)CC2
InChIInChI=1S/C26H27NO7/c1-5-32-24(28)20-13-17-9-12-19-21(23(17)34-25(20)29)15(3)27(22(19)26(30)33-6-2)14-16-7-10-18(31-4)11-8-16/h7-8,10-11,13H,5-6,9,12,14H2,1-4H3
InChIKeyQLXMMYVPXKQJBV-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.93
Rot. Bonds7

About diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate

diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate (PubChem CID 44582495) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate
PubChem CID44582495
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Namediethyl 8-[(4-methoxyphenyl)methyl]-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(Cc3ccc(OC)cc3)c1C)CC2
InChIInChI=1S/C26H27NO7/c1-5-32-24(28)20-13-17-9-12-19-21(23(17)34-25(20)29)15(3)27(22(19)26(30)33-6-2)14-16-7-10-18(31-4)11-8-16/h7-8,10-11,13H,5-6,9,12,14H2,1-4H3
InChIKeyQLXMMYVPXKQJBV-UHFFFAOYSA-N
XLogP3.93
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate?
The IUPAC name of diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate (CID 44582495) is diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate.
What is the SMILES notation for diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate?
The canonical SMILES for diethyl 8-[(4-methoxyphenyl)methyl]-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(Cc3ccc(OC)cc3)c1C)CC2.
What is the InChIKey of diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate?
The InChIKey is QLXMMYVPXKQJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-5-32-24(28)20-13-17-9-12-19-21(23(17)34-25(20)29)15(3)27(22(19)26(30)33-6-2)14-16-7-10-18(31-4)11-8-16/h7-8,10-11,13H,5-6,9,12,14H2,1-4H3.
What are the key properties of diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate?
diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate has a molecular weight of 465.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate is sourced from PubChem (CID 44582495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).