1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C23H27NO5 — CID 22681640

IUPAC1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1OCCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C23H27NO5/c1-16-4-3-5-17(2)22(16)29-13-12-28-20-8-6-18(7-9-20)10-11-24-15-19(23(26)27)14-21(24)25/h3-9,19H,10-15H2,1-2H3,(H,26,27)
InChIKeyUWCUNGHIHSMWOF-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.24
Rot. Bonds9

About 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 22681640) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID22681640
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1OCCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1
InChIInChI=1S/C23H27NO5/c1-16-4-3-5-17(2)22(16)29-13-12-28-20-8-6-18(7-9-20)10-11-24-15-19(23(26)27)14-21(24)25/h3-9,19H,10-15H2,1-2H3,(H,26,27)
InChIKeyUWCUNGHIHSMWOF-UHFFFAOYSA-N
XLogP3.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-[2-(4-propoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 22682329
5-oxo-1-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 22686439
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
1-[2-[4-(naphthalen-1-ylmethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686397
1-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685419
(3R)-5-oxo-1-[2-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 95147392
5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 20990768
1-[2-[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20984960
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
1-[2-(4-naphthalen-2-yloxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22683236
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 22681640) is 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cccc(C)c1OCCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1.
What is the InChIKey of 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UWCUNGHIHSMWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16-4-3-5-17(2)22(16)29-13-12-28-20-8-6-18(7-9-20)10-11-24-15-19(23(26)27)14-21(24)25/h3-9,19H,10-15H2,1-2H3,(H,26,27).
What are the key properties of 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22681640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).