1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C22H25NO6 — CID 20991333

IUPAC1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cccc(OCCOc2ccccc2CCN2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C22H25NO6/c1-27-18-6-4-7-19(14-18)28-11-12-29-20-8-3-2-5-16(20)9-10-23-15-17(22(25)26)13-21(23)24/h2-8,14,17H,9-13,15H2,1H3,(H,25,26)
InChIKeyWBGVZNGNJLLWCH-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.63
Rot. Bonds10

About 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 20991333) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID20991333
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cccc(OCCOc2ccccc2CCN2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C22H25NO6/c1-27-18-6-4-7-19(14-18)28-11-12-29-20-8-3-2-5-16(20)9-10-23-15-17(22(25)26)13-21(23)24/h2-8,14,17H,9-13,15H2,1H3,(H,25,26)
InChIKeyWBGVZNGNJLLWCH-UHFFFAOYSA-N
XLogP2.63
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20984960
1-[2-(2-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683743
1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685419
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140
N-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184453
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
N-cycloheptyl-1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184410
N-ethyl-1-[2-(2-methoxyphenyl)ethyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113184432
N-[(3-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51153764

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 20991333) is 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is COc1cccc(OCCOc2ccccc2CCN2CC(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WBGVZNGNJLLWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-27-18-6-4-7-19(14-18)28-11-12-29-20-8-3-2-5-16(20)9-10-23-15-17(22(25)26)13-21(23)24/h2-8,14,17H,9-13,15H2,1H3,(H,25,26).
What are the key properties of 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 399.44 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20991333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).