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

C78H105N3O18 — CID 161271642

IUPAC6-[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
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/3C26H35NO6/c3*1-27(2)18-23(33-26(30)11-7-6-10-25(28)29)19-32-24-9-5-4-8-21(24)15-12-20-13-16-22(31-3)17-14-20/h3*4-5,8-9,13-14,16-17,23H,6-7,10-12,15,18-19H2,1-3H3,(H,28,29)/t2*23-;/m10./s1
InChIKeyVDWYMUXSBARPSR-MIKFXDAHSA-N
MW1372.70 g/mol
LogP11.93
Rot. Bonds45

About 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

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 (PubChem CID 161271642) has the molecular formula C78H105N3O18 and a molecular weight of 1372.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID161271642
Molecular FormulaC78H105N3O18
Molecular Weight1372.70 g/mol
Exact Mass1371.74
IUPAC Name6-[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
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/3C26H35NO6/c3*1-27(2)18-23(33-26(30)11-7-6-10-25(28)29)19-32-24-9-5-4-8-21(24)15-12-20-13-16-22(31-3)17-14-20/h3*4-5,8-9,13-14,16-17,23H,6-7,10-12,15,18-19H2,1-3H3,(H,28,29)/t2*23-;/m10./s1
InChIKeyVDWYMUXSBARPSR-MIKFXDAHSA-N
XLogP11.93
TPSA255.90 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.70
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265
7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
CID 138717267
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] hexanoate
CID 138717362
8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid
CID 158658330
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] pentanoate
CID 138717473
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] propanoate
CID 138717305
2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-2-oxoacetic acid
CID 160583452
4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride
CID 3070709
(E)-4-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717295
(E)-4-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717294
[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] (4S)-4-amino-4-methylsulfanylbutanoate;2-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid;2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 161329068

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCCCC(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is VDWYMUXSBARPSR-MIKFXDAHSA-N. The full InChI is InChI=1S/3C26H35NO6/c3*1-27(2)18-23(33-26(30)11-7-6-10-25(28)29)19-32-24-9-5-4-8-21(24)15-12-20-13-16-22(31-3)17-14-20/h3*4-5,8-9,13-14,16-17,23H,6-7,10-12,15,18-19H2,1-3H3,(H,28,29)/t2*23-;/m10./s1.
What are the key properties of 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?
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 has a molecular weight of 1372.70 g/mol, XLogP of 11.93, 45 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161271642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).