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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid

C102H136N4O24 — CID 157175967

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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCC(=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)CCCC(=O)O)cc1
InChIInChI=1S/2C26H35NO6.2C25H33NO6/c2*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;2*1-26(2)17-22(32-25(29)10-6-9-24(27)28)18-31-23-8-5-4-7-20(23)14-11-19-12-15-21(30-3)16-13-19/h2*4-5,8-9,13-14,16-17,23H,6-7,10-12,15,18-19H2,1-3H3,(H,28,29);2*4-5,7-8,12-13,15-16,22H,6,9-11,14,17-18H2,1-3H3,(H,27,28)/t23-;;2*22-/m1.10/s1
InChIKeyANZVEDYYTPATCB-OIHARMPLSA-N
MW1802.21 g/mol
LogP15.13
Rot. Bonds58

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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid (PubChem CID 157175967) has the molecular formula C102H136N4O24 and a molecular weight of 1802.21 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid
PubChem CID157175967
Molecular FormulaC102H136N4O24
Molecular Weight1802.21 g/mol
Exact Mass1800.95
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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid
SMILESCOc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCC(=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)CCCC(=O)O)cc1
InChIInChI=1S/2C26H35NO6.2C25H33NO6/c2*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;2*1-26(2)17-22(32-25(29)10-6-9-24(27)28)18-31-23-8-5-4-7-20(23)14-11-19-12-15-21(30-3)16-13-19/h2*4-5,8-9,13-14,16-17,23H,6-7,10-12,15,18-19H2,1-3H3,(H,28,29);2*4-5,7-8,12-13,15-16,22H,6,9-11,14,17-18H2,1-3H3,(H,27,28)/t23-;;2*22-/m1.10/s1
InChIKeyANZVEDYYTPATCB-OIHARMPLSA-N
XLogP15.13
TPSA341.20 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds58
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.21
LogP ≤ 515.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid with MolForge

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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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid (CID 157175967) 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid is COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCCCC(=O)O)cc1.COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCCC(=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)CCCC(=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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid?
The InChIKey is ANZVEDYYTPATCB-OIHARMPLSA-N. The full InChI is InChI=1S/2C26H35NO6.2C25H33NO6/c2*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;2*1-26(2)17-22(32-25(29)10-6-9-24(27)28)18-31-23-8-5-4-7-20(23)14-11-19-12-15-21(30-3)16-13-19/h2*4-5,8-9,13-14,16-17,23H,6-7,10-12,15,18-19H2,1-3H3,(H,28,29);2*4-5,7-8,12-13,15-16,22H,6,9-11,14,17-18H2,1-3H3,(H,27,28)/t23-;;2*22-/m1.10/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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid has a molecular weight of 1802.21 g/mol, XLogP of 15.13, 58 rotatable bonds, 4 hydrogen bond donors, and 24 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;5-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid;5-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 157175967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).