5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid

C26H33NO5 — CID 3029706

IUPAC5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid
SMILESO=C(O)CCCC(=O)OC(COc1ccccc1CCc1ccccc1)CN1CCCC1
InChIInChI=1S/C26H33NO5/c28-25(29)13-8-14-26(30)32-23(19-27-17-6-7-18-27)20-31-24-12-5-4-11-22(24)16-15-21-9-2-1-3-10-21/h1-5,9-12,23H,6-8,13-20H2,(H,28,29)
InChIKeyBZKZBTQAVLQILP-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.11
Rot. Bonds13

About 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid

5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid (PubChem CID 3029706) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid
PubChem CID3029706
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid
SMILESO=C(O)CCCC(=O)OC(COc1ccccc1CCc1ccccc1)CN1CCCC1
InChIInChI=1S/C26H33NO5/c28-25(29)13-8-14-26(30)32-23(19-27-17-6-7-18-27)20-31-24-12-5-4-11-22(24)16-15-21-9-2-1-3-10-21/h1-5,9-12,23H,6-8,13-20H2,(H,28,29)
InChIKeyBZKZBTQAVLQILP-UHFFFAOYSA-N
XLogP4.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Sarpogrelate
CID 5160
Sarpogrelate Hydrochloride
CID 444005
R-102444
CID 10256696
1-[3-(2-Biphenylyloxy)propyl]pyrrolidine oxalate
CID 2924242
4-[1-(Dimethylamino)-3-[2-[2-(3-fluorophenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 3070712
4-[1-(Dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 3070708
3-[1-(Dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxypropanoic acid
CID 3070724
(S)-Sarpogrelate
CID 40466943
Butanedioic acid, mono(1-((dimethylamino)methyl)-2-(2-(2-phenylethyl)phenoxy)ethyl) ester, hydrochloride
CID 3070707
Acetic acid, (1-((dimethylamino)methyl)-2-(2-(2-phenylethyl)phenoxy)ethoxy)-, hydrochloride
CID 3070721
Propanoic acid, 3-(1-((dimethylamino)methyl)-2-(2-(2-phenylethyl)phenoxy)ethoxy)-, hydrochloride
CID 3070723
Propanoic acid, 3-(2-(dimethylamino)-1-((2-(2-(3-methoxyphenyl)ethyl)phenoxy)methyl)ethoxy)-,hydrochloride
CID 3070725

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid?
The IUPAC name of 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid (CID 3029706) is 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid.
What is the SMILES notation for 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid?
The canonical SMILES for 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid is O=C(O)CCCC(=O)OC(COc1ccccc1CCc1ccccc1)CN1CCCC1.
What is the InChIKey of 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid?
The InChIKey is BZKZBTQAVLQILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c28-25(29)13-8-14-26(30)32-23(19-27-17-6-7-18-27)20-31-24-12-5-4-11-22(24)16-15-21-9-2-1-3-10-21/h1-5,9-12,23H,6-8,13-20H2,(H,28,29).
What are the key properties of 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid?
5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid has a molecular weight of 439.55 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[1-[2-(2-phenylethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypentanoic acid is sourced from PubChem (CID 3029706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).