2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol

C22H28O8 — CID 175639731

IUPAC2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol
SMILESCOc1cc(CCc2cc(OCCOCCO)c3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H28O8/c1-24-17-10-15(11-18(25-2)21(17)26-3)4-5-16-12-19(28-9-8-27-7-6-23)22-20(13-16)29-14-30-22/h10-13,23H,4-9,14H2,1-3H3
InChIKeyHDFXNCMBGSXKSE-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.61
Rot. Bonds12

About 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol

2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol (PubChem CID 175639731) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol
PubChem CID175639731
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol
SMILESCOc1cc(CCc2cc(OCCOCCO)c3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H28O8/c1-24-17-10-15(11-18(25-2)21(17)26-3)4-5-16-12-19(28-9-8-27-7-6-23)22-20(13-16)29-14-30-22/h10-13,23H,4-9,14H2,1-3H3
InChIKeyHDFXNCMBGSXKSE-UHFFFAOYSA-N
XLogP2.61
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[7-(2-hydroxyethoxy)-1,3-benzodioxol-5-yl]ethyl]-1,3-benzodioxol-4-ol
CID 175639724
(2S,3R,4S,5S,6R)-2-[2,3-dimethoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871480
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
4-[4-hydroxy-2-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenyl]-3-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]phenol
CID 172870628
2-methoxy-5-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenol
CID 172871025
6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-1,3-benzodioxol-4-ol
CID 172870557
4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
CID 158241343
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594
2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)propan-1-ol
CID 71202957
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol (CID 175639731) is 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol is COc1cc(CCc2cc(OCCOCCO)c3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol?
The InChIKey is HDFXNCMBGSXKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-24-17-10-15(11-18(25-2)21(17)26-3)4-5-16-12-19(28-9-8-27-7-6-23)22-20(13-16)29-14-30-22/h10-13,23H,4-9,14H2,1-3H3.
What are the key properties of 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol?
2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol has a molecular weight of 420.46 g/mol, XLogP of 2.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxol-4-yl]oxy]ethoxy]ethanol is sourced from PubChem (CID 175639731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).