5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole

C18H14O3 — CID 71377967

IUPAC5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
SMILESC#Cc1cc2c(cc1C=Cc1ccc(OC)cc1)OCO2
InChIInChI=1S/C18H14O3/c1-3-14-10-17-18(21-12-20-17)11-15(14)7-4-13-5-8-16(19-2)9-6-13/h1,4-11H,12H2,2H3
InChIKeyGTYIISYDWVTUJN-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.58
Rot. Bonds3

About 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole

5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole (PubChem CID 71377967) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
PubChem CID71377967
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole
SMILESC#Cc1cc2c(cc1C=Cc1ccc(OC)cc1)OCO2
InChIInChI=1S/C18H14O3/c1-3-14-10-17-18(21-12-20-17)11-15(14)7-4-13-5-8-16(19-2)9-6-13/h1,4-11H,12H2,2H3
InChIKeyGTYIISYDWVTUJN-UHFFFAOYSA-N
XLogP3.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole (CID 71377967) is 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole is C#Cc1cc2c(cc1C=Cc1ccc(OC)cc1)OCO2.
What is the InChIKey of 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole?
The InChIKey is GTYIISYDWVTUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-3-14-10-17-18(21-12-20-17)11-15(14)7-4-13-5-8-16(19-2)9-6-13/h1,4-11H,12H2,2H3.
What are the key properties of 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole?
5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole has a molecular weight of 278.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-[2-(4-methoxyphenyl)ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 71377967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).