3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione

C21H22ClNO3 — CID 67493809

IUPAC3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione
SMILESCOCC1(C)NC(=O)C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C1=O
InChIInChI=1S/C21H22ClNO3/c1-12-9-15(14-5-7-16(22)8-6-14)10-13(2)17(12)18-19(24)21(3,11-26-4)23-20(18)25/h5-10,18H,11H2,1-4H3,(H,23,25)
InChIKeyFGMABDZLARYJDS-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.81
Rot. Bonds4

About 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione

3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione (PubChem CID 67493809) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione
PubChem CID67493809
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione
SMILESCOCC1(C)NC(=O)C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C1=O
InChIInChI=1S/C21H22ClNO3/c1-12-9-15(14-5-7-16(22)8-6-14)10-13(2)17(12)18-19(24)21(3,11-26-4)23-20(18)25/h5-10,18H,11H2,1-4H3,(H,23,25)
InChIKeyFGMABDZLARYJDS-UHFFFAOYSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione?
The IUPAC name of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione (CID 67493809) is 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione is COCC1(C)NC(=O)C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C1=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione?
The InChIKey is FGMABDZLARYJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-12-9-15(14-5-7-16(22)8-6-14)10-13(2)17(12)18-19(24)21(3,11-26-4)23-20(18)25/h5-10,18H,11H2,1-4H3,(H,23,25).
What are the key properties of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione?
3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione has a molecular weight of 371.86 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(methoxymethyl)-5-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 67493809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).