4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid

C26H33NO5 — CID 3070728

IUPAC4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid
SMILESO=C(O)CCC(=O)OC(COc1ccccc1CCc1ccccc1)CN1CCCCC1
InChIInChI=1S/C26H33NO5/c28-25(29)15-16-26(30)32-23(19-27-17-7-2-8-18-27)20-31-24-12-6-5-11-22(24)14-13-21-9-3-1-4-10-21/h1,3-6,9-12,23H,2,7-8,13-20H2,(H,28,29)
InChIKeyDMVQJQULWVUCHJ-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.11
Rot. Bonds12

About 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid

4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid (PubChem CID 3070728) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid
PubChem CID3070728
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid
SMILESO=C(O)CCC(=O)OC(COc1ccccc1CCc1ccccc1)CN1CCCCC1
InChIInChI=1S/C26H33NO5/c28-25(29)15-16-26(30)32-23(19-27-17-7-2-8-18-27)20-31-24-12-6-5-11-22(24)14-13-21-9-3-1-4-10-21/h1,3-6,9-12,23H,2,7-8,13-20H2,(H,28,29)
InChIKeyDMVQJQULWVUCHJ-UHFFFAOYSA-N
XLogP4.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
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

4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 159948148
3-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-yl]oxypropanoic acid
CID 23314070
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(1,2,4-thiadiazolidin-4-yl)propan-2-yl]oxy-4-oxobutanoic acid
CID 138717402
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
CID 138717287
4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride
CID 3070709
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220
4-[2-[2-(2-phenylethyl)phenoxy]ethoxy]-4-pyrrolidin-1-ylbutanoic acid
CID 3030923
2-[1-(dimethylamino)-3-[2-(2-phenylethyl)phenoxy]propan-2-yl]oxycarbonylcyclohexene-1-carboxylic acid
CID 23314063
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
6-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 161271642
6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid?
The IUPAC name of 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid (CID 3070728) is 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid?
The canonical SMILES for 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid is O=C(O)CCC(=O)OC(COc1ccccc1CCc1ccccc1)CN1CCCCC1.
What is the InChIKey of 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid?
The InChIKey is DMVQJQULWVUCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c28-25(29)15-16-26(30)32-23(19-27-17-7-2-8-18-27)20-31-24-12-6-5-11-22(24)14-13-21-9-3-1-4-10-21/h1,3-6,9-12,23H,2,7-8,13-20H2,(H,28,29).
What are the key properties of 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid?
4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid has a molecular weight of 439.55 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid is sourced from PubChem (CID 3070728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).