1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one

C20H20F3NO2S — CID 11741389

IUPAC1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccs1
InChIInChI=1S/C20H20F3NO2S/c1-18(2,17-8-5-11-27-17)12-19(26,20(21,22)23)13-24-10-9-16(25)14-6-3-4-7-15(14)24/h3-11,26H,12-13H2,1-2H3
InChIKeyFXNZFRJMQCFSSH-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.72
Rot. Bonds5

About 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one

1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one (PubChem CID 11741389) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one
PubChem CID11741389
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccs1
InChIInChI=1S/C20H20F3NO2S/c1-18(2,17-8-5-11-27-17)12-19(26,20(21,22)23)13-24-10-9-16(25)14-6-3-4-7-15(14)24/h3-11,26H,12-13H2,1-2H3
InChIKeyFXNZFRJMQCFSSH-UHFFFAOYSA-N
XLogP4.72
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The IUPAC name of 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one (CID 11741389) is 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one.
What is the SMILES notation for 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The canonical SMILES for 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one is CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccs1.
What is the InChIKey of 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The InChIKey is FXNZFRJMQCFSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c1-18(2,17-8-5-11-27-17)12-19(26,20(21,22)23)13-24-10-9-16(25)14-6-3-4-7-15(14)24/h3-11,26H,12-13H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one?
1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one has a molecular weight of 395.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-methyl-4-thiophen-2-yl-2-(trifluoromethyl)pentyl]quinolin-4-one is sourced from PubChem (CID 11741389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).