1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone

C22H18O2 — CID 19870003

IUPAC1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)cc(C#CC#Cc2cc(C)cc(C(C)=O)c2)c1
InChIInChI=1S/C22H18O2/c1-15-9-19(13-21(11-15)17(3)23)7-5-6-8-20-10-16(2)12-22(14-20)18(4)24/h9-14H,1-4H3
InChIKeyWWZWJUCRHGHWDL-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.11
Rot. Bonds2

About 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone

1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone (PubChem CID 19870003) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone
PubChem CID19870003
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Name1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)cc(C#CC#Cc2cc(C)cc(C(C)=O)c2)c1
InChIInChI=1S/C22H18O2/c1-15-9-19(13-21(11-15)17(3)23)7-5-6-8-20-10-16(2)12-22(14-20)18(4)24/h9-14H,1-4H3
InChIKeyWWZWJUCRHGHWDL-UHFFFAOYSA-N
XLogP4.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.11
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

1-(3-acetyl-5-methylphenyl)ethanone;ethane
CID 142103327
9-[3-(8-carboxyocta-1,3,5,7-tetraynyl)-5-methylphenyl]nona-2,4,6,8-tetraynoic acid
CID 58816898
1-[5-(2-trimethylsilylethynyl)-3-pyridinyl]ethanone
CID 172994129
N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide
CID 155330317
tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
CID 158680105
3-ethynyl-N,5-dimethylbenzamide
CID 155920718
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074
bis(3,5-dimethylphenyl)methanone
CID 15640171
5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid
CID 118591984
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-(1-methylcyclopropyl)benzamide
CID 113485875

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone?
The IUPAC name of 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone (CID 19870003) is 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone is CC(=O)c1cc(C)cc(C#CC#Cc2cc(C)cc(C(C)=O)c2)c1.
What is the InChIKey of 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone?
The InChIKey is WWZWJUCRHGHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2/c1-15-9-19(13-21(11-15)17(3)23)7-5-6-8-20-10-16(2)12-22(14-20)18(4)24/h9-14H,1-4H3.
What are the key properties of 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone?
1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone has a molecular weight of 314.38 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-acetyl-5-methylphenyl)buta-1,3-diynyl]-5-methylphenyl]ethanone is sourced from PubChem (CID 19870003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).