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

C21H21NO4 — CID 9132983

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2N2CCCC2=O)c(C)c1
InChIInChI=1S/C21H21NO4/c1-14-9-10-16(15(2)12-14)19(23)13-26-21(25)17-6-3-4-7-18(17)22-11-5-8-20(22)24/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3
InChIKeyNWWASXIDTWTMQM-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.47
Rot. Bonds5

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

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 9132983) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID9132983
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2N2CCCC2=O)c(C)c1
InChIInChI=1S/C21H21NO4/c1-14-9-10-16(15(2)12-14)19(23)13-26-21(25)17-6-3-4-7-18(17)22-11-5-8-20(22)24/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3
InChIKeyNWWASXIDTWTMQM-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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Related Compounds

phenacyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131445
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133609
[2-(4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131156
(3-methylphenyl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133484
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131031
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132174
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133649
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131293
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132133
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9131092

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate (CID 9132983) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2N2CCCC2=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is NWWASXIDTWTMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-9-10-16(15(2)12-14)19(23)13-26-21(25)17-6-3-4-7-18(17)22-11-5-8-20(22)24/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(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-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 9132983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).