1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene

C20H22O6 — CID 4255842

IUPAC1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
SMILESCOc1cc(OC)c(C#Cc2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C20H22O6/c1-21-13-9-17(23-3)15(18(10-13)24-4)7-8-16-19(25-5)11-14(22-2)12-20(16)26-6/h9-12H,1-6H3
InChIKeyFWUBMWARRPTEQP-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.14
Rot. Bonds6

About 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene

1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene (PubChem CID 4255842) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
PubChem CID4255842
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
SMILESCOc1cc(OC)c(C#Cc2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C20H22O6/c1-21-13-9-17(23-3)15(18(10-13)24-4)7-8-16-19(25-5)11-14(22-2)12-20(16)26-6/h9-12H,1-6H3
InChIKeyFWUBMWARRPTEQP-UHFFFAOYSA-N
XLogP3.14
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
CID 15185412
4-(2,4,6-trimethoxyphenyl)but-3-yn-1-ol
CID 54923371
5-(2,4,6-trimethoxyphenyl)pent-4-yn-1-amine
CID 106220248
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258
chloro-tris(2,4,6-trimethoxyphenyl)silane
CID 88962916
2-benzyl-4,6-dimethoxybenzonitrile
CID 101073971
phosphane;1,3,5-trimethoxybenzene
CID 175232895
2-(iodomethyl)-1,3,5-trimethoxybenzene
CID 10946751
2-(1,1-difluoroethyl)-1,3,5-trimethoxybenzene
CID 116841570
chloro-(2,4,6-trimethoxyphenyl)phosphane
CID 151134110
CID 101022784
CID 101022784
1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
CID 160733436

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene (CID 4255842) is 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene is COc1cc(OC)c(C#Cc2c(OC)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene?
The InChIKey is FWUBMWARRPTEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-21-13-9-17(23-3)15(18(10-13)24-4)7-8-16-19(25-5)11-14(22-2)12-20(16)26-6/h9-12H,1-6H3.
What are the key properties of 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene?
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene has a molecular weight of 358.39 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 4255842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).