2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate

C20H20N2O8 — CID 1368289

IUPAC2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate
SMILESCCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O
InChIInChI=1S/C20H20N2O8/c1-3-15(23)29-7-5-21-17(25)11-9-13-14(10-12(11)18(21)26)20(28)22(19(13)27)6-8-30-16(24)4-2/h9-10H,3-8H2,1-2H3
InChIKeyAATHMCGKYVGPJC-UHFFFAOYSA-N
MW416.39 g/mol
LogP-0.18
Rot. Bonds8

About 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate

2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate (PubChem CID 1368289) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate.

Molecular Properties

Compound Name2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate
PubChem CID1368289
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate
SMILESCCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O
InChIInChI=1S/C20H20N2O8/c1-3-15(23)29-7-5-21-17(25)11-9-13-14(10-12(11)18(21)26)20(28)22(19(13)27)6-8-30-16(24)4-2/h9-10H,3-8H2,1-2H3
InChIKeyAATHMCGKYVGPJC-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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate?
The IUPAC name of 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate (CID 1368289) is 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate.
What is the SMILES notation for 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate?
The canonical SMILES for 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate is CCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O.
What is the InChIKey of 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate?
The InChIKey is AATHMCGKYVGPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-3-15(23)29-7-5-21-17(25)11-9-13-14(10-12(11)18(21)26)20(28)22(19(13)27)6-8-30-16(24)4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate?
2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate 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 2-[1,3,5,7-tetraoxo-2-(2-propanoyloxyethyl)pyrrolo[3,4-f]isoindol-6-yl]ethyl propanoate is sourced from PubChem (CID 1368289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).