[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate

C28H33NO5 — CID 69435469

IUPAC[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](O)CNCCc2cccc(COCCc3ccccc3)c2)cc1CO
InChIInChI=1S/C28H33NO5/c1-21(31)34-28-11-10-25(17-26(28)19-30)27(32)18-29-14-12-23-8-5-9-24(16-23)20-33-15-13-22-6-3-2-4-7-22/h2-11,16-17,27,29-30,32H,12-15,18-20H2,1H3/t27-/m0/s1
InChIKeyFMCFFIQKCFIBMH-MHZLTWQESA-N
MW463.57 g/mol
LogP3.73
Rot. Bonds13

About [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate

[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate (PubChem CID 69435469) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
PubChem CID69435469
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](O)CNCCc2cccc(COCCc3ccccc3)c2)cc1CO
InChIInChI=1S/C28H33NO5/c1-21(31)34-28-11-10-25(17-26(28)19-30)27(32)18-29-14-12-23-8-5-9-24(16-23)20-33-15-13-22-6-3-2-4-7-22/h2-11,16-17,27,29-30,32H,12-15,18-20H2,1H3/t27-/m0/s1
InChIKeyFMCFFIQKCFIBMH-MHZLTWQESA-N
XLogP3.73
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
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[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
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[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
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acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide
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[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate
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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate?
The IUPAC name of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate (CID 69435469) is [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate is CC(=O)Oc1ccc([C@@H](O)CNCCc2cccc(COCCc3ccccc3)c2)cc1CO.
What is the InChIKey of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate?
The InChIKey is FMCFFIQKCFIBMH-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33NO5/c1-21(31)34-28-11-10-25(17-26(28)19-30)27(32)18-29-14-12-23-8-5-9-24(16-23)20-33-15-13-22-6-3-2-4-7-22/h2-11,16-17,27,29-30,32H,12-15,18-20H2,1H3/t27-/m0/s1.
What are the key properties of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate?
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate has a molecular weight of 463.57 g/mol, XLogP of 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate is sourced from PubChem (CID 69435469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).