4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one

C22H14O4 — CID 118147499

IUPAC4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one
SMILESCC(=O)C#Cc1cc(C#CC(C)=O)c(C#CC(C)=O)cc1C#CC(C)=O
InChIInChI=1S/C22H14O4/c1-15(23)5-9-19-13-21(11-7-17(3)25)22(12-8-18(4)26)14-20(19)10-6-16(2)24/h13-14H,1-4H3
InChIKeyPELPBNZIRRIXQO-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.45
Rot. Bonds

About 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one

4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one (PubChem CID 118147499) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one.

Molecular Properties

Compound Name4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one
PubChem CID118147499
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one
SMILESCC(=O)C#Cc1cc(C#CC(C)=O)c(C#CC(C)=O)cc1C#CC(C)=O
InChIInChI=1S/C22H14O4/c1-15(23)5-9-19-13-21(11-7-17(3)25)22(12-8-18(4)26)14-20(19)10-6-16(2)24/h13-14H,1-4H3
InChIKeyPELPBNZIRRIXQO-UHFFFAOYSA-N
XLogP1.45
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Trimethyl-2-prop-1-ynyl-benzene
CID 13162654
3-(2,3,4,6-Tetramethylphenyl)prop-2-ynoic acid
CID 232071
Mesityl-propiolic acid
CID 458101
1,1,1-Trifluoro-4-(2,3,5,6-tetramethylphenyl)but-3-yn-2-one
CID 129741230
1,1,1-Trifluoro-4-[2,3,5,6-tetramethyl-4-(4,4,4-trifluoro-3-oxobut-1-yn-1-yl)phenyl]but-3-yn-2-one
CID 129741306
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione
CID 10705096
2-[(E)-2-(3,4-dimethylphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione
CID 10776304
2-Butyl-1-hex-1-ynyl-3,5-dimethylbenzene
CID 11379517
1,2-Dimethyl-4,5-bis(prop-1-ynyl)benzene
CID 12023150
4-(2,3,4,5,6-Pentamethylphenyl)but-3-yn-2-one
CID 53883700
2-(2,4,6-Trimethylphenyl)ethenone
CID 57289920
Methyl 3-(3,4-dimethylphenyl)propynoate
CID 64534384

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one?
The IUPAC name of 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one (CID 118147499) is 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one.
What is the SMILES notation for 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one?
The canonical SMILES for 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one is CC(=O)C#Cc1cc(C#CC(C)=O)c(C#CC(C)=O)cc1C#CC(C)=O.
What is the InChIKey of 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one?
The InChIKey is PELPBNZIRRIXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c1-15(23)5-9-19-13-21(11-7-17(3)25)22(12-8-18(4)26)14-20(19)10-6-16(2)24/h13-14H,1-4H3.
What are the key properties of 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one?
4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one has a molecular weight of 342.35 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one is sourced from PubChem (CID 118147499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).