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

C23H22ClF3N2O3 — CID 69247686

IUPAC3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one
SMILESCC(C)(CC(O)(Cn1cc(Cl)c(=O)c2ncccc21)C(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C23H22ClF3N2O3/c1-21(2,15-6-3-5-14-8-10-32-20(14)15)12-22(31,23(25,26)27)13-29-11-16(24)19(30)18-17(29)7-4-9-28-18/h3-7,9,11,31H,8,10,12-13H2,1-2H3
InChIKeyRJHUSGKABCHURW-UHFFFAOYSA-N
MW466.89 g/mol
LogP4.65
Rot. Bonds5

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

3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one (PubChem CID 69247686) has the molecular formula C23H22ClF3N2O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is 3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one.

Molecular Properties

Compound Name3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one
PubChem CID69247686
Molecular FormulaC23H22ClF3N2O3
Molecular Weight466.89 g/mol
Exact Mass466.13
IUPAC Name3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one
SMILESCC(C)(CC(O)(Cn1cc(Cl)c(=O)c2ncccc21)C(F)(F)F)c1cccc2c1OCC2
InChIInChI=1S/C23H22ClF3N2O3/c1-21(2,15-6-3-5-14-8-10-32-20(14)15)12-22(31,23(25,26)27)13-29-11-16(24)19(30)18-17(29)7-4-9-28-18/h3-7,9,11,31H,8,10,12-13H2,1-2H3
InChIKeyRJHUSGKABCHURW-UHFFFAOYSA-N
XLogP4.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one?
The IUPAC name of 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) is 3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one.
What is the SMILES notation for 3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one?
The canonical SMILES for 3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one is CC(C)(CC(O)(Cn1cc(Cl)c(=O)c2ncccc21)C(F)(F)F)c1cccc2c1OCC2.
What is the InChIKey of 3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one?
The InChIKey is RJHUSGKABCHURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O3/c1-21(2,15-6-3-5-14-8-10-32-20(14)15)12-22(31,23(25,26)27)13-29-11-16(24)19(30)18-17(29)7-4-9-28-18/h3-7,9,11,31H,8,10,12-13H2,1-2H3.
What are the key properties of 3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one?
3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one has a molecular weight of 466.89 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,5-naphthyridin-4-one is sourced from PubChem (CID 69247686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).