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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Related Compounds

6-[(Z)-2-(4-methoxyphenyl)ethenyl]-20-[(E)-2-(4-methoxyphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 156516466
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole
CID 101198729
N,N-bis(4-methoxyphenyl)-4-[2-[2,4,5-tris[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 155888504
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
1,4-diiodo-2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 101211712
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
5-ethynyl-6-(2-fluoro-3-methoxyphenyl)-1,3-benzodioxole
CID 172909345
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
1-(1,3-benzodioxol-5-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907811
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883

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).