4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid

C81H105N3O18 — CID 159948148

IUPAC4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1.COc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1.COc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1
InChIInChI=1S/3C27H35NO6/c3*1-32-23-10-7-8-21(18-23)12-13-22-9-3-4-11-25(22)33-20-24(19-28-16-5-2-6-17-28)34-27(31)15-14-26(29)30/h3*3-4,7-11,18,24H,2,5-6,12-17,19-20H2,1H3,(H,29,30)
InChIKeyOBTFMSPTDFHXKL-UHFFFAOYSA-N
MW1408.73 g/mol
LogP12.37
Rot. Bonds39

About 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid

4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 159948148) has the molecular formula C81H105N3O18 and a molecular weight of 1408.73 g/mol. Its IUPAC name is 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
PubChem CID159948148
Molecular FormulaC81H105N3O18
Molecular Weight1408.73 g/mol
Exact Mass1407.74
IUPAC Name4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
SMILESCOc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1.COc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1.COc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1
InChIInChI=1S/3C27H35NO6/c3*1-32-23-10-7-8-21(18-23)12-13-22-9-3-4-11-25(22)33-20-24(19-28-16-5-2-6-17-28)34-27(31)15-14-26(29)30/h3*3-4,7-11,18,24H,2,5-6,12-17,19-20H2,1H3,(H,29,30)
InChIKeyOBTFMSPTDFHXKL-UHFFFAOYSA-N
XLogP12.37
TPSA255.90 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.73
LogP ≤ 512.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-[1-[2-(2-phenylethyl)phenoxy]-3-piperidin-1-ylpropan-2-yl]oxybutanoic acid
CID 3070728
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-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
CID 25055169
1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate
CID 153457180
4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
CID 169437800
[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
CID 166677722
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid (CID 159948148) is 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid is COc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1.COc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1.COc1cccc(CCc2ccccc2OCC(CN2CCCCC2)OC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is OBTFMSPTDFHXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H35NO6/c3*1-32-23-10-7-8-21(18-23)12-13-22-9-3-4-11-25(22)33-20-24(19-28-16-5-2-6-17-28)34-27(31)15-14-26(29)30/h3*3-4,7-11,18,24H,2,5-6,12-17,19-20H2,1H3,(H,29,30).
What are the key properties of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid?
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 1408.73 g/mol, XLogP of 12.37, 39 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 159948148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).