1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene

C27H32O7 — CID 90655454

IUPAC1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene
SMILESCOc1cc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C27H32O7/c1-28-22-13-18(14-23(29-2)26(22)32-5)11-12-20-9-7-8-10-21(20)34-17-19-15-24(30-3)27(33-6)25(16-19)31-4/h7-10,13-16H,11-12,17H2,1-6H3
InChIKeyXWUDAFOLLUCZET-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.10
Rot. Bonds12

About 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene

1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene (PubChem CID 90655454) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene
PubChem CID90655454
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene
SMILESCOc1cc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C27H32O7/c1-28-22-13-18(14-23(29-2)26(22)32-5)11-12-20-9-7-8-10-21(20)34-17-19-15-24(30-3)27(33-6)25(16-19)31-4/h7-10,13-16H,11-12,17H2,1-6H3
InChIKeyXWUDAFOLLUCZET-UHFFFAOYSA-N
XLogP5.10
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene (CID 90655454) is 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene is COc1cc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene?
The InChIKey is XWUDAFOLLUCZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O7/c1-28-22-13-18(14-23(29-2)26(22)32-5)11-12-20-9-7-8-10-21(20)34-17-19-15-24(30-3)27(33-6)25(16-19)31-4/h7-10,13-16H,11-12,17H2,1-6H3.
What are the key properties of 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene?
1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene has a molecular weight of 468.55 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenoxy]methyl]benzene is sourced from PubChem (CID 90655454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).