4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione

C20H19Cl2NO5 — CID 54325978

IUPAC4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione
SMILESCC1(C2CCCC2)Cc2cc(OCC3C(=O)NC(=O)C3=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H19Cl2NO5/c1-20(10-4-2-3-5-10)7-9-6-12(14(21)15(22)13(9)17(20)25)28-8-11-16(24)19(27)23-18(11)26/h6,10-11H,2-5,7-8H2,1H3,(H,23,26,27)
InChIKeySUYQSJCKPZYFSD-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.15
Rot. Bonds4

About 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione

4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione (PubChem CID 54325978) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione
PubChem CID54325978
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Name4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione
SMILESCC1(C2CCCC2)Cc2cc(OCC3C(=O)NC(=O)C3=O)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H19Cl2NO5/c1-20(10-4-2-3-5-10)7-9-6-12(14(21)15(22)13(9)17(20)25)28-8-11-16(24)19(27)23-18(11)26/h6,10-11H,2-5,7-8H2,1H3,(H,23,26,27)
InChIKeySUYQSJCKPZYFSD-UHFFFAOYSA-N
XLogP3.15
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione?
The IUPAC name of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione (CID 54325978) is 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione.
What is the SMILES notation for 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione?
The canonical SMILES for 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione is CC1(C2CCCC2)Cc2cc(OCC3C(=O)NC(=O)C3=O)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione?
The InChIKey is SUYQSJCKPZYFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-20(10-4-2-3-5-10)7-9-6-12(14(21)15(22)13(9)17(20)25)28-8-11-16(24)19(27)23-18(11)26/h6,10-11H,2-5,7-8H2,1H3,(H,23,26,27).
What are the key properties of 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione?
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione has a molecular weight of 424.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxymethyl]pyrrolidine-2,3,5-trione is sourced from PubChem (CID 54325978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).