1,1,1-triphenylbut-3-yn-2-yl acetate

C24H20O2 — CID 101488168

IUPAC1,1,1-triphenylbut-3-yn-2-yl acetate
SMILESC#CC(OC(C)=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20O2/c1-3-23(26-19(2)25)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h1,4-18,23H,2H3
InChIKeyZTWVBWDKDUXZJZ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.59
Rot. Bonds5

About 1,1,1-triphenylbut-3-yn-2-yl acetate

1,1,1-triphenylbut-3-yn-2-yl acetate (PubChem CID 101488168) has the molecular formula C24H20O2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1,1,1-triphenylbut-3-yn-2-yl acetate.

Molecular Properties

Compound Name1,1,1-triphenylbut-3-yn-2-yl acetate
PubChem CID101488168
Molecular FormulaC24H20O2
Molecular Weight340.42 g/mol
Exact Mass340.15
IUPAC Name1,1,1-triphenylbut-3-yn-2-yl acetate
SMILESC#CC(OC(C)=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20O2/c1-3-23(26-19(2)25)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h1,4-18,23H,2H3
InChIKeyZTWVBWDKDUXZJZ-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
tritylphosphanyl acetate
CID 67894050
5-phenylpent-1-yn-3-yl acetate
CID 10035749
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
[(1R)-1-(4-fluorophenyl)prop-2-ynyl] acetate
CID 101256864
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2-methyl-2-phenylhex-5-yn-3-one
CID 63084664

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triphenylbut-3-yn-2-yl acetate?
The IUPAC name of 1,1,1-triphenylbut-3-yn-2-yl acetate (CID 101488168) is 1,1,1-triphenylbut-3-yn-2-yl acetate.
What is the SMILES notation for 1,1,1-triphenylbut-3-yn-2-yl acetate?
The canonical SMILES for 1,1,1-triphenylbut-3-yn-2-yl acetate is C#CC(OC(C)=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,1-triphenylbut-3-yn-2-yl acetate?
The InChIKey is ZTWVBWDKDUXZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O2/c1-3-23(26-19(2)25)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h1,4-18,23H,2H3.
What are the key properties of 1,1,1-triphenylbut-3-yn-2-yl acetate?
1,1,1-triphenylbut-3-yn-2-yl acetate has a molecular weight of 340.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triphenylbut-3-yn-2-yl acetate is sourced from PubChem (CID 101488168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).