[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate

C27H38INO6 — CID 77195720

IUPAC[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CNCCCCCCOCCOCc2cccc(I)c2)cc1CCO
InChIInChI=1S/C27H38INO6/c1-21(31)35-27-10-9-23(18-24(27)11-13-30)26(32)19-29-12-4-2-3-5-14-33-15-16-34-20-22-7-6-8-25(28)17-22/h6-10,17-18,26,29-30,32H,2-5,11-16,19-20H2,1H3
InChIKeyKRLVVVNRVUCAJZ-UHFFFAOYSA-N
MW599.51 g/mol
LogP4.17
Rot. Bonds18

About [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate

[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate (PubChem CID 77195720) has the molecular formula C27H38INO6 and a molecular weight of 599.51 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate
PubChem CID77195720
Molecular FormulaC27H38INO6
Molecular Weight599.51 g/mol
Exact Mass599.17
IUPAC Name[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CNCCCCCCOCCOCc2cccc(I)c2)cc1CCO
InChIInChI=1S/C27H38INO6/c1-21(31)35-27-10-9-23(18-24(27)11-13-30)26(32)19-29-12-4-2-3-5-14-33-15-16-34-20-22-7-6-8-25(28)17-22/h6-10,17-18,26,29-30,32H,2-5,11-16,19-20H2,1H3
InChIKeyKRLVVVNRVUCAJZ-UHFFFAOYSA-N
XLogP4.17
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.51
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol
CID 66845237
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-[2-[3-(3-phenylmethoxypropoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
CID 69439199
[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-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
CID 142887381
4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
CID 77196027
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethoxymethyl)phenyl]ethylamino]ethyl]phenyl] acetate
CID 69435469
N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide
CID 69178105
[4-[(1R)-2-[2-[4-[2-[(3-fluorophenyl)methoxy]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] acetate
CID 69384236
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-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate
CID 90926126
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-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate?
The IUPAC name of [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate (CID 77195720) is [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate.
What is the SMILES notation for [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate?
The canonical SMILES for [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate is CC(=O)Oc1ccc(C(O)CNCCCCCCOCCOCc2cccc(I)c2)cc1CCO.
What is the InChIKey of [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate?
The InChIKey is KRLVVVNRVUCAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38INO6/c1-21(31)35-27-10-9-23(18-24(27)11-13-30)26(32)19-29-12-4-2-3-5-14-33-15-16-34-20-22-7-6-8-25(28)17-22/h6-10,17-18,26,29-30,32H,2-5,11-16,19-20H2,1H3.
What are the key properties of [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate?
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate has a molecular weight of 599.51 g/mol, XLogP of 4.17, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate is sourced from PubChem (CID 77195720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).