diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate

C19H21NO7 — CID 118309698

IUPACdiethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccc3c(c2C1)C(=O)N(CCO)C3=O
InChIInChI=1S/C19H21NO7/c1-3-26-17(24)19(18(25)27-4-2)9-11-5-6-12-14(13(11)10-19)16(23)20(7-8-21)15(12)22/h5-6,21H,3-4,7-10H2,1-2H3
InChIKeyDGJWSKLCGVNMCL-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.49
Rot. Bonds6

About diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate

diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate (PubChem CID 118309698) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate
PubChem CID118309698
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namediethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccc3c(c2C1)C(=O)N(CCO)C3=O
InChIInChI=1S/C19H21NO7/c1-3-26-17(24)19(18(25)27-4-2)9-11-5-6-12-14(13(11)10-19)16(23)20(7-8-21)15(12)22/h5-6,21H,3-4,7-10H2,1-2H3
InChIKeyDGJWSKLCGVNMCL-UHFFFAOYSA-N
XLogP0.49
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate?
The IUPAC name of diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate (CID 118309698) is diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate?
The canonical SMILES for diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccc3c(c2C1)C(=O)N(CCO)C3=O.
What is the InChIKey of diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate?
The InChIKey is DGJWSKLCGVNMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-3-26-17(24)19(18(25)27-4-2)9-11-5-6-12-14(13(11)10-19)16(23)20(7-8-21)15(12)22/h5-6,21H,3-4,7-10H2,1-2H3.
What are the key properties of diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate?
diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate is sourced from PubChem (CID 118309698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).