[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C23H20N2O6 — CID 4800844

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(C)n1C
InChIInChI=1S/C23H20N2O6/c1-13-9-18(14(2)24(13)3)20(26)12-31-23(29)15-6-7-17-19(10-15)22(28)25(21(17)27)11-16-5-4-8-30-16/h4-10H,11-12H2,1-3H3
InChIKeyDLNWBELGUKKAKZ-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.07
Rot. Bonds6

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4800844) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4800844
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(C)n1C
InChIInChI=1S/C23H20N2O6/c1-13-9-18(14(2)24(13)3)20(26)12-31-23(29)15-6-7-17-19(10-15)22(28)25(21(17)27)11-16-5-4-8-30-16/h4-10H,11-12H2,1-3H3
InChIKeyDLNWBELGUKKAKZ-UHFFFAOYSA-N
XLogP3.07
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 4800844) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DLNWBELGUKKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-13-9-18(14(2)24(13)3)20(26)12-31-23(29)15-6-7-17-19(10-15)22(28)25(21(17)27)11-16-5-4-8-30-16/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4800844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).