propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate

C20H20N2O8 — CID 652085

IUPACpropyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate
SMILESCCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCC)c(=O)c3cc2c1=O
InChIInChI=1S/C20H20N2O8/c1-3-5-29-15(23)9-21-17(25)11-7-13-14(8-12(11)18(21)26)20(28)22(19(13)27)10-16(24)30-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyUOSAMXQJUIRUDX-UHFFFAOYSA-N
MW416.39 g/mol
LogP-0.18
Rot. Bonds8

About propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate

propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate (PubChem CID 652085) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate
PubChem CID652085
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Namepropyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate
SMILESCCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCC)c(=O)c3cc2c1=O
InChIInChI=1S/C20H20N2O8/c1-3-5-29-15(23)9-21-17(25)11-7-13-14(8-12(11)18(21)26)20(28)22(19(13)27)10-16(24)30-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyUOSAMXQJUIRUDX-UHFFFAOYSA-N
XLogP-0.18
TPSA130.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate?
The IUPAC name of propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate (CID 652085) is propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate.
What is the SMILES notation for propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate?
The canonical SMILES for propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate is CCCOC(=O)Cn1c(=O)c2cc3c(=O)n(CC(=O)OCCC)c(=O)c3cc2c1=O.
What is the InChIKey of propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate?
The InChIKey is UOSAMXQJUIRUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-3-5-29-15(23)9-21-17(25)11-7-13-14(8-12(11)18(21)26)20(28)22(19(13)27)10-16(24)30-6-4-2/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate?
propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate has a molecular weight of 416.39 g/mol, XLogP of -0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1,3,5,7-tetraoxo-2-(2-oxo-2-propoxyethyl)pyrrolo[3,4-f]isoindol-6-yl]acetate is sourced from PubChem (CID 652085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).