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

C27H22O6 — CID 170459710

IUPAC5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H22O6/c1-28-22-11-7-18(13-24(22)29-2)5-9-20-15-25(30-3)26(31-4)16-21(20)10-6-19-8-12-23-27(14-19)33-17-32-23/h7-8,11-16H,17H2,1-4H3
InChIKeyVOAUNODMXCQAFM-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.25
Rot. Bonds4

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

5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole (PubChem CID 170459710) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
PubChem CID170459710
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H22O6/c1-28-22-11-7-18(13-24(22)29-2)5-9-20-15-25(30-3)26(31-4)16-21(20)10-6-19-8-12-23-27(14-19)33-17-32-23/h7-8,11-16H,17H2,1-4H3
InChIKeyVOAUNODMXCQAFM-UHFFFAOYSA-N
XLogP4.25
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.25
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

5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628
6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
CID 170457038
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920244
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
20-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 11412314
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
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-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole (CID 170459710) is 5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole is COc1ccc(C#Cc2cc(OC)c(OC)cc2C#Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole?
The InChIKey is VOAUNODMXCQAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6/c1-28-22-11-7-18(13-24(22)29-2)5-9-20-15-25(30-3)26(31-4)16-21(20)10-6-19-8-12-23-27(14-19)33-17-32-23/h7-8,11-16H,17H2,1-4H3.
What are the key properties of 5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole?
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole has a molecular weight of 442.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole is sourced from PubChem (CID 170459710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).