[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate

C26H37NO6 — CID 166677722

IUPAC[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
SMILESCOc1cccc(CCCCc2ccccc2OCC(CN(C)C)OC(=O)CCC(O)O)c1
InChIInChI=1S/C26H37NO6/c1-27(2)18-23(33-26(30)16-15-25(28)29)19-32-24-14-7-6-12-21(24)11-5-4-9-20-10-8-13-22(17-20)31-3/h6-8,10,12-14,17,23,25,28-29H,4-5,9,11,15-16,18-19H2,1-3H3
InChIKeyUWWHPSFLOGFLNN-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.20
Rot. Bonds15

About [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate

[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate (PubChem CID 166677722) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate.

Molecular Properties

Compound Name[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
PubChem CID166677722
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate
SMILESCOc1cccc(CCCCc2ccccc2OCC(CN(C)C)OC(=O)CCC(O)O)c1
InChIInChI=1S/C26H37NO6/c1-27(2)18-23(33-26(30)16-15-25(28)29)19-32-24-14-7-6-12-21(24)11-5-4-9-20-10-8-13-22(17-20)31-3/h6-8,10,12-14,17,23,25,28-29H,4-5,9,11,15-16,18-19H2,1-3H3
InChIKeyUWWHPSFLOGFLNN-UHFFFAOYSA-N
XLogP3.20
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322
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-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] pentanoate
CID 138717473
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
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] hexanoate
CID 138717362
7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
CID 138717267
4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
CID 25055169
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate?
The IUPAC name of [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate (CID 166677722) is [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate.
What is the SMILES notation for [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate?
The canonical SMILES for [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate is COc1cccc(CCCCc2ccccc2OCC(CN(C)C)OC(=O)CCC(O)O)c1.
What is the InChIKey of [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate?
The InChIKey is UWWHPSFLOGFLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6/c1-27(2)18-23(33-26(30)16-15-25(28)29)19-32-24-14-7-6-12-21(24)11-5-4-9-20-10-8-13-22(17-20)31-3/h6-8,10,12-14,17,23,25,28-29H,4-5,9,11,15-16,18-19H2,1-3H3.
What are the key properties of [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate?
[1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate has a molecular weight of 459.58 g/mol, XLogP of 3.20, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-3-[2-[4-(3-methoxyphenyl)butyl]phenoxy]propan-2-yl] 4,4-dihydroxybutanoate is sourced from PubChem (CID 166677722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).