5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene

C26H30O6 — CID 90655451

IUPAC5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene
SMILESCOc1cccc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)c1OC
InChIInChI=1S/C26H30O6/c1-27-22-12-8-10-20(25(22)30-4)14-13-19-9-6-7-11-21(19)32-17-18-15-23(28-2)26(31-5)24(16-18)29-3/h6-12,15-16H,13-14,17H2,1-5H3
InChIKeyNLKNVKAYYSPJEF-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.09
Rot. Bonds11

About 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene

5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene (PubChem CID 90655451) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene
PubChem CID90655451
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene
SMILESCOc1cccc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)c1OC
InChIInChI=1S/C26H30O6/c1-27-22-12-8-10-20(25(22)30-4)14-13-19-9-6-7-11-21(19)32-17-18-15-23(28-2)26(31-5)24(16-18)29-3/h6-12,15-16H,13-14,17H2,1-5H3
InChIKeyNLKNVKAYYSPJEF-UHFFFAOYSA-N
XLogP5.09
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene (CID 90655451) is 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene is COc1cccc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)c1OC.
What is the InChIKey of 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene?
The InChIKey is NLKNVKAYYSPJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-27-22-12-8-10-20(25(22)30-4)14-13-19-9-6-7-11-21(19)32-17-18-15-23(28-2)26(31-5)24(16-18)29-3/h6-12,15-16H,13-14,17H2,1-5H3.
What are the key properties of 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene?
5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene has a molecular weight of 438.52 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(2,3-dimethoxyphenyl)ethyl]phenoxy]methyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 90655451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).