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

C17H14O4 — CID 171920415

IUPAC5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
SMILESCOc1cc(C#Cc2ccc3c(c2)OCO3)cc(OC)c1
InChIInChI=1S/C17H14O4/c1-18-14-7-13(8-15(10-14)19-2)4-3-12-5-6-16-17(9-12)21-11-20-16/h5-10H,11H2,1-2H3
InChIKeyZNSPQIWPNVXUBR-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.83
Rot. Bonds2

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

5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole (PubChem CID 171920415) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
PubChem CID171920415
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
SMILESCOc1cc(C#Cc2ccc3c(c2)OCO3)cc(OC)c1
InChIInChI=1S/C17H14O4/c1-18-14-7-13(8-15(10-14)19-2)4-3-12-5-6-16-17(9-12)21-11-20-16/h5-10H,11H2,1-2H3
InChIKeyZNSPQIWPNVXUBR-UHFFFAOYSA-N
XLogP2.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
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
2-[5-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-pyridinyl]-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920339
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
2-[2-(1,3-benzodioxol-5-yl)ethynyl]-9-[2-(3,4,5-trimethoxyphenyl)ethynyl]-1,10-phenanthroline
CID 171920244
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole (CID 171920415) is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole is COc1cc(C#Cc2ccc3c(c2)OCO3)cc(OC)c1.
What is the InChIKey of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole?
The InChIKey is ZNSPQIWPNVXUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-18-14-7-13(8-15(10-14)19-2)4-3-12-5-6-16-17(9-12)21-11-20-16/h5-10H,11H2,1-2H3.
What are the key properties of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole?
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole has a molecular weight of 282.30 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole is sourced from PubChem (CID 171920415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).