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

C26H20O5 — CID 170459628

IUPAC5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
SMILESCOc1cc(C#Cc2cccc(C#Cc3ccc4c(c3)OCO4)c2)cc(OC)c1OC
InChIInChI=1S/C26H20O5/c1-27-24-15-21(16-25(28-2)26(24)29-3)10-9-19-6-4-5-18(13-19)7-8-20-11-12-22-23(14-20)31-17-30-22/h4-6,11-16H,17H2,1-3H3
InChIKeyVVVDAWIHAIGUMR-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.24
Rot. Bonds3

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

5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole (PubChem CID 170459628) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
PubChem CID170459628
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
SMILESCOc1cc(C#Cc2cccc(C#Cc3ccc4c(c3)OCO4)c2)cc(OC)c1OC
InChIInChI=1S/C26H20O5/c1-27-24-15-21(16-25(28-2)26(24)29-3)10-9-19-6-4-5-18(13-19)7-8-20-11-12-22-23(14-20)31-17-30-22/h4-6,11-16H,17H2,1-3H3
InChIKeyVVVDAWIHAIGUMR-UHFFFAOYSA-N
XLogP4.24
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920244
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920339
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
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
5-[2-[3-ethynyl-5-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]-1,3-benzodioxole
CID 170459625

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole (CID 170459628) is 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole is COc1cc(C#Cc2cccc(C#Cc3ccc4c(c3)OCO4)c2)cc(OC)c1OC.
What is the InChIKey of 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole?
The InChIKey is VVVDAWIHAIGUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5/c1-27-24-15-21(16-25(28-2)26(24)29-3)10-9-19-6-4-5-18(13-19)7-8-20-11-12-22-23(14-20)31-17-30-22/h4-6,11-16H,17H2,1-3H3.
What are the key properties of 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole?
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole has a molecular weight of 412.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole is sourced from PubChem (CID 170459628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).