5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate

C37H43F3O5S — CID 160567338

IUPAC5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)CC(C)Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2)cc1.CC(=O)CC(C)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H28O.C13H15F3O4S/c1-18(16-19(2)25)17-22-10-8-20(9-11-22)6-7-21-12-14-23(15-13-21)24(3,4)5;1-9(7-10(2)17)8-11-3-5-12(6-4-11)20-21(18,19)13(14,15)16/h8-15,18H,16-17H2,1-5H3;3-6,9H,7-8H2,1-2H3
InChIKeyRACCRXCVHCBJQL-UHFFFAOYSA-N
MW656.81 g/mol
LogP8.61
Rot. Bonds10

About 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate

5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate (PubChem CID 160567338) has the molecular formula C37H43F3O5S and a molecular weight of 656.81 g/mol. Its IUPAC name is 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate
PubChem CID160567338
Molecular FormulaC37H43F3O5S
Molecular Weight656.81 g/mol
Exact Mass656.28
IUPAC Name5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)CC(C)Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2)cc1.CC(=O)CC(C)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H28O.C13H15F3O4S/c1-18(16-19(2)25)17-22-10-8-20(9-11-22)6-7-21-12-14-23(15-13-21)24(3,4)5;1-9(7-10(2)17)8-11-3-5-12(6-4-11)20-21(18,19)13(14,15)16/h8-15,18H,16-17H2,1-5H3;3-6,9H,7-8H2,1-2H3
InChIKeyRACCRXCVHCBJQL-UHFFFAOYSA-N
XLogP8.61
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate
CID 154409880
4-methyl-5-[4-[2-[4-[2-(1H-pyrazol-4-yl)ethoxy]phenyl]ethynyl]phenyl]pentan-2-one
CID 160999279
4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one
CID 146944638
4-methyl-5-(4-phenoxyphenyl)pentan-2-one
CID 83938966
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
CID 10740035
N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429515
[4-[3-methyl-2-[4-(2-pyridin-2-ylethynyl)phenyl]butan-2-yl]phenyl] trifluoromethanesulfonate
CID 59416696
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 101487578
5-(4-bromophenyl)-4-methylpentan-2-one
CID 64718506
5-[4-[2-[6-(2-methoxyethoxy)pyridazin-3-yl]ethynyl]phenyl]-4-methylpentan-2-one
CID 162126818

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate (CID 160567338) is 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate is CC(=O)CC(C)Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2)cc1.CC(=O)CC(C)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate?
The InChIKey is RACCRXCVHCBJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O.C13H15F3O4S/c1-18(16-19(2)25)17-22-10-8-20(9-11-22)6-7-21-12-14-23(15-13-21)24(3,4)5;1-9(7-10(2)17)8-11-3-5-12(6-4-11)20-21(18,19)13(14,15)16/h8-15,18H,16-17H2,1-5H3;3-6,9H,7-8H2,1-2H3.
What are the key properties of 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate?
5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate has a molecular weight of 656.81 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 160567338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).