1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene

C24H18O2 — CID 170459723

IUPAC1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C24H18O2/c1-25-23-14-10-19(11-15-23)6-8-21-4-3-5-22(18-21)9-7-20-12-16-24(26-2)17-13-20/h3-5,10-18H,1-2H3
InChIKeyITMJDNOHIOONQQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.50
Rot. Bonds2

About 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene

1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene (PubChem CID 170459723) has the molecular formula C24H18O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
PubChem CID170459723
Molecular FormulaC24H18O2
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Name1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C24H18O2/c1-25-23-14-10-19(11-15-23)6-8-21-4-3-5-22(18-21)9-7-20-12-16-24(26-2)17-13-20/h3-5,10-18H,1-2H3
InChIKeyITMJDNOHIOONQQ-UHFFFAOYSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene
CID 102124566
(NE)-N-[[3-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 15181398
2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium
CID 71606234
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene
CID 102261966
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene?
The IUPAC name of 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene (CID 170459723) is 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene is COc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene?
The InChIKey is ITMJDNOHIOONQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2/c1-25-23-14-10-19(11-15-23)6-8-21-4-3-5-22(18-21)9-7-20-12-16-24(26-2)17-13-20/h3-5,10-18H,1-2H3.
What are the key properties of 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene?
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene has a molecular weight of 338.41 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 170459723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).