1-[2-(4-methoxyphenyl)ethynyl]anthracene

C23H16O — CID 12635754

IUPAC1-[2-(4-methoxyphenyl)ethynyl]anthracene
SMILESCOc1ccc(C#Cc2cccc3cc4ccccc4cc23)cc1
InChIInChI=1S/C23H16O/c1-24-22-13-10-17(11-14-22)9-12-18-7-4-8-21-15-19-5-2-3-6-20(19)16-23(18)21/h2-8,10-11,13-16H,1H3
InChIKeyLBSACTDKWRSJGX-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.40
Rot. Bonds1

About 1-[2-(4-methoxyphenyl)ethynyl]anthracene

1-[2-(4-methoxyphenyl)ethynyl]anthracene (PubChem CID 12635754) has the molecular formula C23H16O and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethynyl]anthracene.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethynyl]anthracene
PubChem CID12635754
Molecular FormulaC23H16O
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC Name1-[2-(4-methoxyphenyl)ethynyl]anthracene
SMILESCOc1ccc(C#Cc2cccc3cc4ccccc4cc23)cc1
InChIInChI=1S/C23H16O/c1-24-22-13-10-17(11-14-22)9-12-18-7-4-8-21-15-19-5-2-3-6-20(19)16-23(18)21/h2-8,10-11,13-16H,1H3
InChIKeyLBSACTDKWRSJGX-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
CID 131997735
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
2-[2-(4-methoxyphenyl)ethynyl]benzenediazonium
CID 101251401
1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene
CID 135073387
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane
CID 158970449
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]anthracen-1-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 101348270
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
2-(4-methoxyphenyl)ethynyl-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-dimethylsilane
CID 102153351

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethynyl]anthracene?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethynyl]anthracene (CID 12635754) is 1-[2-(4-methoxyphenyl)ethynyl]anthracene.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethynyl]anthracene?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethynyl]anthracene is COc1ccc(C#Cc2cccc3cc4ccccc4cc23)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethynyl]anthracene?
The InChIKey is LBSACTDKWRSJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O/c1-24-22-13-10-17(11-14-22)9-12-18-7-4-8-21-15-19-5-2-3-6-20(19)16-23(18)21/h2-8,10-11,13-16H,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethynyl]anthracene?
1-[2-(4-methoxyphenyl)ethynyl]anthracene has a molecular weight of 308.38 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethynyl]anthracene is sourced from PubChem (CID 12635754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).