2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate

C20H21NO4 — CID 7404577

IUPAC2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C20H21NO4/c1-15-4-2-5-18(14-15)24-12-13-25-20(23)16-7-9-17(10-8-16)21-11-3-6-19(21)22/h2,4-5,7-10,14H,3,6,11-13H2,1H3
InChIKeyHJUFAMOZAICCJO-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.36
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate

2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 7404577) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID7404577
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(OCCOC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C20H21NO4/c1-15-4-2-5-18(14-15)24-12-13-25-20(23)16-7-9-17(10-8-16)21-11-3-6-19(21)22/h2,4-5,7-10,14H,3,6,11-13H2,1H3
InChIKeyHJUFAMOZAICCJO-UHFFFAOYSA-N
XLogP3.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)-N-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]acetamide
CID 8979018
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
2-(3-methylphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687320
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581441
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111366783
2-(3-methylphenoxy)ethyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46646110
N-[(3-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 38294113
(2S)-2-(3-methylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 92681474
4-[3-(2-oxopyrrolidin-1-yl)phenoxy]butanoic acid
CID 43665961
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] benzoate
CID 8648324
2-(3-methylphenoxy)ethyl 4-(methylsulfamoyl)benzoate
CID 46670090

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate (CID 7404577) is 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate is Cc1cccc(OCCOC(=O)c2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is HJUFAMOZAICCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-15-4-2-5-18(14-15)24-12-13-25-20(23)16-7-9-17(10-8-16)21-11-3-6-19(21)22/h2,4-5,7-10,14H,3,6,11-13H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate?
2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7404577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).