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

C30H37NO6 — CID 69439199

IUPAC[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](O)CNCCc2cccc(COCCCOCc3ccccc3)c2)cc1CO
InChIInChI=1S/C30H37NO6/c1-23(33)37-30-12-11-27(18-28(30)20-32)29(34)19-31-14-13-24-9-5-10-26(17-24)22-36-16-6-15-35-21-25-7-3-2-4-8-25/h2-5,7-12,17-18,29,31-32,34H,6,13-16,19-22H2,1H3/t29-/m0/s1
InChIKeyWSKDGIRWNPTDAQ-LJAQVGFWSA-N
MW507.63 g/mol
LogP4.09
Rot. Bonds16

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

[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate (PubChem CID 69439199) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
PubChem CID69439199
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](O)CNCCc2cccc(COCCCOCc3ccccc3)c2)cc1CO
InChIInChI=1S/C30H37NO6/c1-23(33)37-30-12-11-27(18-28(30)20-32)29(34)19-31-14-13-24-9-5-10-26(17-24)22-36-16-6-15-35-21-25-7-3-2-4-8-25/h2-5,7-12,17-18,29,31-32,34H,6,13-16,19-22H2,1H3/t29-/m0/s1
InChIKeyWSKDGIRWNPTDAQ-LJAQVGFWSA-N
XLogP4.09
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.09
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
[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate
CID 69384236
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate
CID 77195720
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
CID 142887381
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate
CID 91303829
[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
CID 66845256
N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide
CID 69178105
[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] 1-hydroxynaphthalene-2-carboxylate
CID 75412131
acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzonitrile
CID 69386305
[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate
CID 90926126
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[3-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69435669
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate?
The IUPAC name of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate (CID 69439199) is [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate is CC(=O)Oc1ccc([C@@H](O)CNCCc2cccc(COCCCOCc3ccccc3)c2)cc1CO.
What is the InChIKey of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate?
The InChIKey is WSKDGIRWNPTDAQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H37NO6/c1-23(33)37-30-12-11-27(18-28(30)20-32)29(34)19-31-14-13-24-9-5-10-26(17-24)22-36-16-6-15-35-21-25-7-3-2-4-8-25/h2-5,7-12,17-18,29,31-32,34H,6,13-16,19-22H2,1H3/t29-/m0/s1.
What are the key properties of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate?
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate has a molecular weight of 507.63 g/mol, XLogP of 4.09, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate is sourced from PubChem (CID 69439199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).