5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole

C25H18O4 — CID 170459548

IUPAC5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(c3)OCO4)cc2)cc1OC
InChIInChI=1S/C25H18O4/c1-26-22-13-11-20(15-24(22)27-2)9-7-18-3-5-19(6-4-18)8-10-21-12-14-23-25(16-21)29-17-28-23/h3-6,11-16H,17H2,1-2H3
InChIKeyPQLUOZMSTRGPOK-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.23
Rot. Bonds2

About 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole

5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole (PubChem CID 170459548) has the molecular formula C25H18O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
PubChem CID170459548
Molecular FormulaC25H18O4
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Name5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2ccc(C#Cc3ccc4c(c3)OCO4)cc2)cc1OC
InChIInChI=1S/C25H18O4/c1-26-22-13-11-20(15-24(22)27-2)9-7-18-3-5-19(6-4-18)8-10-21-12-14-23-25(16-21)29-17-28-23/h3-6,11-16H,17H2,1-2H3
InChIKeyPQLUOZMSTRGPOK-UHFFFAOYSA-N
XLogP4.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
CID 170457038
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920244
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
3-[2-(1,3-benzodioxol-5-yl)ethynyl]-5-methyl-1,2,4-triazine
CID 16736025
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920339

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole (CID 170459548) is 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole is COc1ccc(C#Cc2ccc(C#Cc3ccc4c(c3)OCO4)cc2)cc1OC.
What is the InChIKey of 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole?
The InChIKey is PQLUOZMSTRGPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O4/c1-26-22-13-11-20(15-24(22)27-2)9-7-18-3-5-19(6-4-18)8-10-21-12-14-23-25(16-21)29-17-28-23/h3-6,11-16H,17H2,1-2H3.
What are the key properties of 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole?
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole has a molecular weight of 382.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole is sourced from PubChem (CID 170459548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).