6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine

C27H22O5 — CID 170457038

IUPAC6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(C#Cc2cc3c(cc2C#Cc2ccc(OC)c(OC)c2)OCCO3)cc1
InChIInChI=1S/C27H22O5/c1-28-23-11-6-19(7-12-23)4-9-21-17-26-27(32-15-14-31-26)18-22(21)10-5-20-8-13-24(29-2)25(16-20)30-3/h6-8,11-13,16-18H,14-15H2,1-3H3
InChIKeyDBQPALMUSONMJS-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.28
Rot. Bonds3

About 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine

6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 170457038) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID170457038
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Name6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(C#Cc2cc3c(cc2C#Cc2ccc(OC)c(OC)c2)OCCO3)cc1
InChIInChI=1S/C27H22O5/c1-28-23-11-6-19(7-12-23)4-9-21-17-26-27(32-15-14-31-26)18-22(21)10-5-20-8-13-24(29-2)25(16-20)30-3/h6-8,11-13,16-18H,14-15H2,1-3H3
InChIKeyDBQPALMUSONMJS-UHFFFAOYSA-N
XLogP4.28
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine 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-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457210
2-[2-(3,4-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]pyrazine
CID 171920307
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene
CID 102261966
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
17,18-dimethoxy-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 5251455
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
CID 170457269
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine (CID 170457038) is 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine is COc1ccc(C#Cc2cc3c(cc2C#Cc2ccc(OC)c(OC)c2)OCCO3)cc1.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DBQPALMUSONMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-28-23-11-6-19(7-12-23)4-9-21-17-26-27(32-15-14-31-26)18-22(21)10-5-20-8-13-24(29-2)25(16-20)30-3/h6-8,11-13,16-18H,14-15H2,1-3H3.
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine?
6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 426.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 170457038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).