4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid

C23H23N3O5 — CID 22115905

IUPAC4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CC(=O)N(c3ccc(OCCn4ccnc4)cc3)C2)cc1
InChIInChI=1S/C23H23N3O5/c27-22-13-17(15-31-21-5-1-18(2-6-21)23(28)29)14-26(22)19-3-7-20(8-4-19)30-12-11-25-10-9-24-16-25/h1-10,16-17H,11-15H2,(H,28,29)
InChIKeyCHMZIJWKTQETEW-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.09
Rot. Bonds9

About 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid

4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid (PubChem CID 22115905) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
PubChem CID22115905
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCC2CC(=O)N(c3ccc(OCCn4ccnc4)cc3)C2)cc1
InChIInChI=1S/C23H23N3O5/c27-22-13-17(15-31-21-5-1-18(2-6-21)23(28)29)14-26(22)19-3-7-20(8-4-19)30-12-11-25-10-9-24-16-25/h1-10,16-17H,11-15H2,(H,28,29)
InChIKeyCHMZIJWKTQETEW-UHFFFAOYSA-N
XLogP3.09
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
CID 10045310
4-[[1-[4-[(1-hydroxycyclohexyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
CID 22115984
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
methyl 4-[[1-[4-(2,2-dimethylpropanoylamino)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 19879283
4-[[6-(2-imidazol-1-ylethoxy)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl]benzoic acid
CID 54557207
1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylethanone
CID 18518429
propyl 4-(2-imidazol-1-ylethoxy)benzoate
CID 173412849
4-(aminomethyl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-one
CID 112514915
2-fluoro-4-(2-imidazol-1-ylethoxy)benzoic acid
CID 104651233
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703419

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid (CID 22115905) is 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCC2CC(=O)N(c3ccc(OCCn4ccnc4)cc3)C2)cc1.
What is the InChIKey of 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
The InChIKey is CHMZIJWKTQETEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-22-13-17(15-31-21-5-1-18(2-6-21)23(28)29)14-26(22)19-3-7-20(8-4-19)30-12-11-25-10-9-24-16-25/h1-10,16-17H,11-15H2,(H,28,29).
What are the key properties of 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid?
4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid has a molecular weight of 421.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(2-imidazol-1-ylethoxy)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 22115905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).