[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate

C30H35NO7 — CID 91303829

IUPAC[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CNCCc2ccc3c(c2)OCC(COCc2ccccc2)O3)cc1CCO
InChIInChI=1S/C30H35NO7/c1-21(33)37-28-10-8-24(16-25(28)12-14-32)27(34)17-31-13-11-22-7-9-29-30(15-22)36-20-26(38-29)19-35-18-23-5-3-2-4-6-23/h2-10,15-16,26-27,31-32,34H,11-14,17-20H2,1H3
InChIKeyNFIOBHNKXMPQGE-UHFFFAOYSA-N
MW521.61 g/mol
LogP3.37
Rot. Bonds13

About [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate

[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate (PubChem CID 91303829) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate
PubChem CID91303829
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CNCCc2ccc3c(c2)OCC(COCc2ccccc2)O3)cc1CCO
InChIInChI=1S/C30H35NO7/c1-21(33)37-28-10-8-24(16-25(28)12-14-32)27(34)17-31-13-11-22-7-9-29-30(15-22)36-20-26(38-29)19-35-18-23-5-3-2-4-6-23/h2-10,15-16,26-27,31-32,34H,11-14,17-20H2,1H3
InChIKeyNFIOBHNKXMPQGE-UHFFFAOYSA-N
XLogP3.37
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
CID 69439199
sulfamoyl 3-[[(3R)-6-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methoxymethyl]benzoate
CID 140506536
[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-[(3R)-3-(1-phenylethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenol
CID 69353346
(1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 69355683
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate
CID 77195720
3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid
CID 91081623
[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate
CID 69384236
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69438540
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[3-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69435669
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
CID 142887381
acetic acid;3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]benzonitrile
CID 69386305

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate?
The IUPAC name of [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate (CID 91303829) is [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate.
What is the SMILES notation for [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate?
The canonical SMILES for [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate is CC(=O)Oc1ccc(C(O)CNCCc2ccc3c(c2)OCC(COCc2ccccc2)O3)cc1CCO.
What is the InChIKey of [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate?
The InChIKey is NFIOBHNKXMPQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-21(33)37-28-10-8-24(16-25(28)12-14-32)27(34)17-31-13-11-22-7-9-29-30(15-22)36-20-26(38-29)19-35-18-23-5-3-2-4-6-23/h2-10,15-16,26-27,31-32,34H,11-14,17-20H2,1H3.
What are the key properties of [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate?
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate has a molecular weight of 521.61 g/mol, XLogP of 3.37, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[2-[2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]ethyl]phenyl] acetate is sourced from PubChem (CID 91303829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).