(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol

C26H37Cl2NO5 — CID 144587826

IUPAC(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol
SMILESCCOc1ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)cc1CO
InChIInChI=1S/C26H37Cl2NO5/c1-2-34-26-11-10-20(16-21(26)18-30)25(31)17-29-12-5-3-4-6-13-32-14-15-33-19-22-23(27)8-7-9-24(22)28/h7-11,16,25,29-31H,2-6,12-15,17-19H2,1H3/t25-/m0/s1
InChIKeyPOOKGVSBVMCKMM-VWLOTQADSA-N
MW514.49 g/mol
LogP5.30
Rot. Bonds18

About (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol

(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol (PubChem CID 144587826) has the molecular formula C26H37Cl2NO5 and a molecular weight of 514.49 g/mol. Its IUPAC name is (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol
PubChem CID144587826
Molecular FormulaC26H37Cl2NO5
Molecular Weight514.49 g/mol
Exact Mass513.20
IUPAC Name(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol
SMILESCCOc1ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)cc1CO
InChIInChI=1S/C26H37Cl2NO5/c1-2-34-26-11-10-20(16-21(26)18-30)25(31)17-29-12-5-3-4-6-13-32-14-15-33-19-22-23(27)8-7-9-24(22)28/h7-11,16,25,29-31H,2-6,12-15,17-19H2,1H3/t25-/m0/s1
InChIKeyPOOKGVSBVMCKMM-VWLOTQADSA-N
XLogP5.30
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-fluorophenol;formic acid
CID 68862914
4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-ethoxyethyl]-2-(ethoxymethyl)phenol
CID 90076564
[5-[2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxy-N-methylsulfonylanilino] formate
CID 91425449
4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 66845001
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
CID 142887381
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531655
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
CID 66845256
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
4-[(1R)-2-[6-[2-[(2,4-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid
CID 169438176

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol?
The IUPAC name of (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol (CID 144587826) is (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol.
What is the SMILES notation for (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol?
The canonical SMILES for (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol is CCOc1ccc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)cc1CO.
What is the InChIKey of (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol?
The InChIKey is POOKGVSBVMCKMM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H37Cl2NO5/c1-2-34-26-11-10-20(16-21(26)18-30)25(31)17-29-12-5-3-4-6-13-32-14-15-33-19-22-23(27)8-7-9-24(22)28/h7-11,16,25,29-31H,2-6,12-15,17-19H2,1H3/t25-/m0/s1.
What are the key properties of (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol?
(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol has a molecular weight of 514.49 g/mol, XLogP of 5.30, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-[4-ethoxy-3-(hydroxymethyl)phenyl]ethanol is sourced from PubChem (CID 144587826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).