4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol

C24H24F3NO2 — CID 10309927

IUPAC4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C24H24F3NO2/c1-22(2,19-8-5-6-16-11-13-30-21(16)19)15-23(29,24(25,26)27)14-17-10-12-28-20-9-4-3-7-18(17)20/h3-10,12,29H,11,13-15H2,1-2H3
InChIKeyKNPSVTJNZFMZCK-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.37
Rot. Bonds5

About 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol

4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol (PubChem CID 10309927) has the molecular formula C24H24F3NO2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
PubChem CID10309927
Molecular FormulaC24H24F3NO2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
SMILESCC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C24H24F3NO2/c1-22(2,19-8-5-6-16-11-13-30-21(16)19)15-23(29,24(25,26)27)14-17-10-12-28-20-9-4-3-7-18(17)20/h3-10,12,29H,11,13-15H2,1-2H3
InChIKeyKNPSVTJNZFMZCK-UHFFFAOYSA-N
XLogP5.37
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol (CID 10309927) is 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol is CC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1cccc2c1OCC2.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
The InChIKey is KNPSVTJNZFMZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO2/c1-22(2,19-8-5-6-16-11-13-30-21(16)19)15-23(29,24(25,26)27)14-17-10-12-28-20-9-4-3-7-18(17)20/h3-10,12,29H,11,13-15H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol?
4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol has a molecular weight of 415.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol is sourced from PubChem (CID 10309927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).