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

C26H20O5 — CID 170457065

IUPAC5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2cc3c(cc2C#Cc2cc(OC)cc(OC)c2)OCO3)cc1
InChIInChI=1S/C26H20O5/c1-27-22-10-6-18(7-11-22)4-8-20-14-25-26(31-17-30-25)15-21(20)9-5-19-12-23(28-2)16-24(13-19)29-3/h6-7,10-16H,17H2,1-3H3
InChIKeyZGSTWLNRCYRDEP-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.24
Rot. Bonds3

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

5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole (PubChem CID 170457065) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
PubChem CID170457065
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2cc3c(cc2C#Cc2cc(OC)cc(OC)c2)OCO3)cc1
InChIInChI=1S/C26H20O5/c1-27-22-10-6-18(7-11-22)4-8-20-14-25-26(31-17-30-25)15-21(20)9-5-19-12-23(28-2)16-24(13-19)29-3/h6-7,10-16H,17H2,1-3H3
InChIKeyZGSTWLNRCYRDEP-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

5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457210
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
6-[2-(3,4-dimethoxyphenyl)ethynyl]-7-[2-(4-methoxyphenyl)ethynyl]-2,3-dihydro-1,4-benzodioxine
CID 170457038
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole
CID 24747925
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole (CID 170457065) is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole is COc1ccc(C#Cc2cc3c(cc2C#Cc2cc(OC)cc(OC)c2)OCO3)cc1.
What is the InChIKey of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole?
The InChIKey is ZGSTWLNRCYRDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5/c1-27-22-10-6-18(7-11-22)4-8-20-14-25-26(31-17-30-25)15-21(20)9-5-19-12-23(28-2)16-24(13-19)29-3/h6-7,10-16H,17H2,1-3H3.
What are the key properties of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole?
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)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-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole is sourced from PubChem (CID 170457065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).