1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C23H27NO5 — CID 20990714

IUPAC1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1OCCCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-28-20-10-9-18(11-12-24-16-19(23(26)27)15-22(24)25)14-21(20)29-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1H3,(H,26,27)
InChIKeyQJGGJWNEDBUNCX-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.18
Rot. Bonds10

About 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 20990714) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID20990714
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(CCN2CC(C(=O)O)CC2=O)cc1OCCCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-28-20-10-9-18(11-12-24-16-19(23(26)27)15-22(24)25)14-21(20)29-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1H3,(H,26,27)
InChIKeyQJGGJWNEDBUNCX-UHFFFAOYSA-N
XLogP3.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.18
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

1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686462
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 43021963
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
1-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 55348796
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
(3R)-N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51868854
N-[3-[benzyl(methyl)amino]propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43052709
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 47004546

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 20990714) is 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(CCN2CC(C(=O)O)CC2=O)cc1OCCCc1ccccc1.
What is the InChIKey of 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QJGGJWNEDBUNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-28-20-10-9-18(11-12-24-16-19(23(26)27)15-22(24)25)14-21(20)29-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1H3,(H,26,27).
What are the key properties of 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 20990714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).