2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one

C22H26F3NO3 — CID 91238931

IUPAC2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c(C)c1=O
InChIInChI=1S/C22H26F3NO3/c1-13-11-26-17(14(2)18(13)27)10-21(28,22(23,24)25)12-20(3,4)16-7-5-6-15-8-9-29-19(15)16/h5-7,11,28H,8-10,12H2,1-4H3,(H,26,27)
InChIKeyIBOZXSHLCMWYCD-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.13
Rot. Bonds5

About 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one

2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 91238931) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID91238931
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c(C)c1=O
InChIInChI=1S/C22H26F3NO3/c1-13-11-26-17(14(2)18(13)27)10-21(28,22(23,24)25)12-20(3,4)16-7-5-6-15-8-9-29-19(15)16/h5-7,11,28H,8-10,12H2,1-4H3,(H,26,27)
InChIKeyIBOZXSHLCMWYCD-UHFFFAOYSA-N
XLogP4.13
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1-benzofuran-7-yl)-2-[(3,5-dimethylphenyl)methyl]-1,1,1-trifluoro-4-methylpentan-2-ol
CID 10194169
(2S)-2-(aminomethyl)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 15605604
2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
CID 22398540
7-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran
CID 173236217
4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]pentan-2-ol
CID 10410664
3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one
CID 69247686
4-(2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-one
CID 114746860
1-(3-amino-4-pyridinyl)-6-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol
CID 46939564
2-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-ol
CID 143454738
4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol;1,1,1-trifluoro-4-methyl-4-phenyl-2-(quinolin-4-ylmethyl)pentan-2-ol
CID 161388494
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]pentan-2-ol
CID 66648438
2-[2-hydroxy-4-methyl-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)-2-(trifluoromethyl)pentyl]-1H-indole-5-carbonitrile
CID 57403222

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one (CID 91238931) is 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CC(O)(CC(C)(C)c2cccc3c2OCC3)C(F)(F)F)c(C)c1=O.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is IBOZXSHLCMWYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-13-11-26-17(14(2)18(13)27)10-21(28,22(23,24)25)12-20(3,4)16-7-5-6-15-8-9-29-19(15)16/h5-7,11,28H,8-10,12H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 409.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 91238931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).