4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one

C24H16O3 — CID 10665678

IUPAC4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one
SMILESCC(=O)C#Cc1c(-c2ccccc2)oc(C#CC(=O)c2ccccc2)c1C
InChIInChI=1S/C24H16O3/c1-17(25)13-14-21-18(2)23(27-24(21)20-11-7-4-8-12-20)16-15-22(26)19-9-5-3-6-10-19/h3-12H,1-2H3
InChIKeyKJINFXZHYHMPGO-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.43
Rot. Bonds2

About 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one

4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one (PubChem CID 10665678) has the molecular formula C24H16O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one.

Molecular Properties

Compound Name4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one
PubChem CID10665678
Molecular FormulaC24H16O3
Molecular Weight352.39 g/mol
Exact Mass352.11
IUPAC Name4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one
SMILESCC(=O)C#Cc1c(-c2ccccc2)oc(C#CC(=O)c2ccccc2)c1C
InChIInChI=1S/C24H16O3/c1-17(25)13-14-21-18(2)23(27-24(21)20-11-7-4-8-12-20)16-15-22(26)19-9-5-3-6-10-19/h3-12H,1-2H3
InChIKeyKJINFXZHYHMPGO-UHFFFAOYSA-N
XLogP4.43
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one?
The IUPAC name of 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one (CID 10665678) is 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one.
What is the SMILES notation for 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one?
The canonical SMILES for 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one is CC(=O)C#Cc1c(-c2ccccc2)oc(C#CC(=O)c2ccccc2)c1C.
What is the InChIKey of 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one?
The InChIKey is KJINFXZHYHMPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O3/c1-17(25)13-14-21-18(2)23(27-24(21)20-11-7-4-8-12-20)16-15-22(26)19-9-5-3-6-10-19/h3-12H,1-2H3.
What are the key properties of 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one?
4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one has a molecular weight of 352.39 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(3-oxo-3-phenylprop-1-ynyl)-2-phenylfuran-3-yl]but-3-yn-2-one is sourced from PubChem (CID 10665678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).