1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione

C24H14O3 — CID 122226295

IUPAC1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione
SMILESCC(=O)c1ccc(C#Cc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H14O3/c1-15(25)17-12-9-16(10-13-17)11-14-18-5-4-8-21-22(18)24(27)20-7-3-2-6-19(20)23(21)26/h2-10,12-13H,1H3
InChIKeyAFGGTMJXJAPKLT-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.06
Rot. Bonds1

About 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione

1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione (PubChem CID 122226295) has the molecular formula C24H14O3 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione
PubChem CID122226295
Molecular FormulaC24H14O3
Molecular Weight350.37 g/mol
Exact Mass350.09
IUPAC Name1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione
SMILESCC(=O)c1ccc(C#Cc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C24H14O3/c1-15(25)17-12-9-16(10-13-17)11-14-18-5-4-8-21-22(18)24(27)20-7-3-2-6-19(20)23(21)26/h2-10,12-13H,1H3
InChIKeyAFGGTMJXJAPKLT-UHFFFAOYSA-N
XLogP4.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene-9,10-dione
CID 67759713
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
lithium 1-phenylethanone
CID 22269591
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[3-(4-methylphenyl)-2-prop-2-ynoxyphenyl]ethynyl]phenyl]ethanone
CID 102124045
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
N-methyl-9,10-dioxoanthracene-1-carboxamide
CID 71365214
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
4-(2-phenylethynyl)isoindole-1,3-dione
CID 18322647
1-[4-(3-hydroxy-3-phenylbut-1-ynyl)phenyl]ethanone
CID 11184641

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione?
The IUPAC name of 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione (CID 122226295) is 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione.
What is the SMILES notation for 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione?
The canonical SMILES for 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione is CC(=O)c1ccc(C#Cc2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione?
The InChIKey is AFGGTMJXJAPKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O3/c1-15(25)17-12-9-16(10-13-17)11-14-18-5-4-8-21-22(18)24(27)20-7-3-2-6-19(20)23(21)26/h2-10,12-13H,1H3.
What are the key properties of 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione?
1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione has a molecular weight of 350.37 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione is sourced from PubChem (CID 122226295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).