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

C21H20ClNO4 — CID 9380048

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1C
InChIInChI=1S/C21H20ClNO4/c1-13-5-6-15(10-14(13)2)19(24)12-27-21(26)16-7-8-17(22)18(11-16)23-9-3-4-20(23)25/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyMMDJTBJCMIUJBF-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.12
Rot. Bonds5

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

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9380048) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9380048
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1C
InChIInChI=1S/C21H20ClNO4/c1-13-5-6-15(10-14(13)2)19(24)12-27-21(26)16-7-8-17(22)18(11-16)23-9-3-4-20(23)25/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyMMDJTBJCMIUJBF-UHFFFAOYSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate (CID 9380048) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is MMDJTBJCMIUJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13-5-6-15(10-14(13)2)19(24)12-27-21(26)16-7-8-17(22)18(11-16)23-9-3-4-20(23)25/h5-8,10-11H,3-4,9,12H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 385.85 g/mol, XLogP of 4.12, 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-chloro-3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9380048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).