[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C19H16N2O6 — CID 7359871

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2C1=O
InChIInChI=1S/C19H16N2O6/c1-2-7-21-17(23)14-6-5-12(9-15(14)18(21)24)19(25)27-11-16(22)20-10-13-4-3-8-26-13/h2-6,8-9H,1,7,10-11H2,(H,20,22)
InChIKeyKOOVGGSTVBIIIO-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.53
Rot. Bonds7

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 7359871) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID7359871
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2C1=O
InChIInChI=1S/C19H16N2O6/c1-2-7-21-17(23)14-6-5-12(9-15(14)18(21)24)19(25)27-11-16(22)20-10-13-4-3-8-26-13/h2-6,8-9H,1,7,10-11H2,(H,20,22)
InChIKeyKOOVGGSTVBIIIO-UHFFFAOYSA-N
XLogP1.53
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 7359871) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2C1=O.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is KOOVGGSTVBIIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-7-21-17(23)14-6-5-12(9-15(14)18(21)24)19(25)27-11-16(22)20-10-13-4-3-8-26-13/h2-6,8-9H,1,7,10-11H2,(H,20,22).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 7359871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).