(2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate

C21H23NO3 — CID 26691155

IUPAC(2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
SMILESCc1ccc(C)c(OC(=O)Cc2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C21H23NO3/c1-14-6-7-15(2)21(16(14)3)25-20(24)13-17-8-10-18(11-9-17)22-12-4-5-19(22)23/h6-11H,4-5,12-13H2,1-3H3
InChIKeyZIWYBHNLWIFJBI-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.89
Rot. Bonds4

About (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate

(2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate (PubChem CID 26691155) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
PubChem CID26691155
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
SMILESCc1ccc(C)c(OC(=O)Cc2ccc(N3CCCC3=O)cc2)c1C
InChIInChI=1S/C21H23NO3/c1-14-6-7-15(2)21(16(14)3)25-20(24)13-17-8-10-18(11-9-17)22-12-4-5-19(22)23/h6-11H,4-5,12-13H2,1-3H3
InChIKeyZIWYBHNLWIFJBI-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-oxopyrrolidin-1-yl)phenyl] 2-(4-acetamidophenyl)acetate
CID 35545565
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-(3,4-dimethylphenyl)acetate
CID 8850092
(2-bromo-4-chlorophenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 26705104
ethyl 4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]butanoate
CID 37259431
(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 60591526
N-ethyl-N-(2-hydroxyethyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 78821691
N-benzyl-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27666071
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 26371784
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 38170485
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27447938
N-(4-methyl-3-nitrophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36662997

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate (CID 26691155) is (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate is Cc1ccc(C)c(OC(=O)Cc2ccc(N3CCCC3=O)cc2)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The InChIKey is ZIWYBHNLWIFJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-6-7-15(2)21(16(14)3)25-20(24)13-17-8-10-18(11-9-17)22-12-4-5-19(22)23/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
(2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate has a molecular weight of 337.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate is sourced from PubChem (CID 26691155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).