[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate

C28H32FNO6 — CID 69384236

IUPAC[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](O)CNCCc2ccc(OCCOCc3cccc(F)c3)cc2)cc1CO
InChIInChI=1S/C28H32FNO6/c1-20(32)36-28-10-7-23(16-24(28)18-31)27(33)17-30-12-11-21-5-8-26(9-6-21)35-14-13-34-19-22-3-2-4-25(29)15-22/h2-10,15-16,27,30-31,33H,11-14,17-19H2,1H3/t27-/m0/s1
InChIKeyHFRWQZGBEKRINE-MHZLTWQESA-N
MW497.56 g/mol
LogP3.70
Rot. Bonds14

About [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate

[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate (PubChem CID 69384236) has the molecular formula C28H32FNO6 and a molecular weight of 497.56 g/mol. Its IUPAC name is [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate
PubChem CID69384236
Molecular FormulaC28H32FNO6
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](O)CNCCc2ccc(OCCOCc3cccc(F)c3)cc2)cc1CO
InChIInChI=1S/C28H32FNO6/c1-20(32)36-28-10-7-23(16-24(28)18-31)27(33)17-30-12-11-21-5-8-26(9-6-21)35-14-13-34-19-22-3-2-4-25(29)15-22/h2-10,15-16,27,30-31,33H,11-14,17-19H2,1H3/t27-/m0/s1
InChIKeyHFRWQZGBEKRINE-MHZLTWQESA-N
XLogP3.70
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
CID 69435469
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
CID 69439199
acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzonitrile
CID 69386305
3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide
CID 10128580
[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]methanesulfonamide
CID 154483819
N-butyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide
CID 10311747
acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(3-methylbutyl)benzamide
CID 69387144
3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzenesulfonamide
CID 10128912
acetic acid;N-cyclohexyl-3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzamide
CID 69385310
4-[(1R)-2-[2-[4-[2-[(3-cyclopentylsulfinylphenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10196519
acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate
CID 159829319
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate
CID 77195720

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate?
The IUPAC name of [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate (CID 69384236) is [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate.
What is the SMILES notation for [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate?
The canonical SMILES for [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate is CC(=O)Oc1ccc([C@@H](O)CNCCc2ccc(OCCOCc3cccc(F)c3)cc2)cc1CO.
What is the InChIKey of [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate?
The InChIKey is HFRWQZGBEKRINE-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32FNO6/c1-20(32)36-28-10-7-23(16-24(28)18-31)27(33)17-30-12-11-21-5-8-26(9-6-21)35-14-13-34-19-22-3-2-4-25(29)15-22/h2-10,15-16,27,30-31,33H,11-14,17-19H2,1H3/t27-/m0/s1.
What are the key properties of [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate?
[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate has a molecular weight of 497.56 g/mol, XLogP of 3.70, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate is sourced from PubChem (CID 69384236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).