[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C21H21NO4 — CID 17474103

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1C
InChIInChI=1S/C21H21NO4/c1-14-5-6-17(12-15(14)2)19(23)13-26-21(25)16-7-9-18(10-8-16)22-11-3-4-20(22)24/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeySUBYGSGAAFGJJH-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.47
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 17474103) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID17474103
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1C
InChIInChI=1S/C21H21NO4/c1-14-5-6-17(12-15(14)2)19(23)13-26-21(25)16-7-9-18(10-8-16)22-11-3-4-20(22)24/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeySUBYGSGAAFGJJH-UHFFFAOYSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 17474103) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is SUBYGSGAAFGJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-5-6-17(12-15(14)2)19(23)13-26-21(25)16-7-9-18(10-8-16)22-11-3-4-20(22)24/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 351.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 17474103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).