4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one

C22H20O2 — CID 71423520

IUPAC4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one
SMILESCc1cc(C)c(C#CCOCC(=O)C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C22H20O2/c1-17-14-18(2)22(19(3)15-17)10-7-13-24-16-21(23)12-11-20-8-5-4-6-9-20/h4-6,8-9,14-15H,13,16H2,1-3H3
InChIKeyMGEYILCNRMARBB-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.60
Rot. Bonds3

About 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one

4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one (PubChem CID 71423520) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one.

Molecular Properties

Compound Name4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one
PubChem CID71423520
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one
SMILESCc1cc(C)c(C#CCOCC(=O)C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C22H20O2/c1-17-14-18(2)22(19(3)15-17)10-7-13-24-16-21(23)12-11-20-8-5-4-6-9-20/h4-6,8-9,14-15H,13,16H2,1-3H3
InChIKeyMGEYILCNRMARBB-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one?
The IUPAC name of 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one (CID 71423520) is 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one.
What is the SMILES notation for 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one?
The canonical SMILES for 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one is Cc1cc(C)c(C#CCOCC(=O)C#Cc2ccccc2)c(C)c1.
What is the InChIKey of 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one?
The InChIKey is MGEYILCNRMARBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2/c1-17-14-18(2)22(19(3)15-17)10-7-13-24-16-21(23)12-11-20-8-5-4-6-9-20/h4-6,8-9,14-15H,13,16H2,1-3H3.
What are the key properties of 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one?
4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one has a molecular weight of 316.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[3-(2,4,6-trimethylphenyl)prop-2-ynoxy]but-3-yn-2-one is sourced from PubChem (CID 71423520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).