2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

C24H29NO4 — CID 175838008

IUPAC2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCc1ccc(CN2C(=O)CCC2CC(=O)OCCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C24H29NO4/c1-17-4-7-20(8-5-17)16-25-21(9-11-23(25)26)15-24(27)29-13-12-28-22-10-6-18(2)14-19(22)3/h4-8,10,14,21H,9,11-13,15-16H2,1-3H3
InChIKeyIOGNNFSWMHDAIX-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.12
Rot. Bonds8

About 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate

2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (PubChem CID 175838008) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
PubChem CID175838008
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate
SMILESCc1ccc(CN2C(=O)CCC2CC(=O)OCCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C24H29NO4/c1-17-4-7-20(8-5-17)16-25-21(9-11-23(25)26)15-24(27)29-13-12-28-22-10-6-18(2)14-19(22)3/h4-8,10,14,21H,9,11-13,15-16H2,1-3H3
InChIKeyIOGNNFSWMHDAIX-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The IUPAC name of 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate (CID 175838008) is 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The canonical SMILES for 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is Cc1ccc(CN2C(=O)CCC2CC(=O)OCCOc2ccc(C)cc2C)cc1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
The InChIKey is IOGNNFSWMHDAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-17-4-7-20(8-5-17)16-25-21(9-11-23(25)26)15-24(27)29-13-12-28-22-10-6-18(2)14-19(22)3/h4-8,10,14,21H,9,11-13,15-16H2,1-3H3.
What are the key properties of 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate?
2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate has a molecular weight of 395.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)ethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]acetate is sourced from PubChem (CID 175838008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).