5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one

C26H28N2O3 — CID 23398134

IUPAC5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one
SMILESCC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccn1)c1ccccc1
InChIInChI=1S/C26H28N2O3/c1-25(2,20-8-4-3-5-9-20)17-26(30,15-22-10-6-7-13-27-22)18-28-21-11-12-23-19(14-21)16-31-24(23)29/h3-14,28,30H,15-18H2,1-2H3
InChIKeyLHPWCZKVIQQDGY-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.51
Rot. Bonds8

About 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one

5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one (PubChem CID 23398134) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one
PubChem CID23398134
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one
SMILESCC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccn1)c1ccccc1
InChIInChI=1S/C26H28N2O3/c1-25(2,20-8-4-3-5-9-20)17-26(30,15-22-10-6-7-13-27-22)18-28-21-11-12-23-19(14-21)16-31-24(23)29/h3-14,28,30H,15-18H2,1-2H3
InChIKeyLHPWCZKVIQQDGY-UHFFFAOYSA-N
XLogP4.51
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one (CID 23398134) is 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one is CC(C)(CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccn1)c1ccccc1.
What is the InChIKey of 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one?
The InChIKey is LHPWCZKVIQQDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-25(2,20-8-4-3-5-9-20)17-26(30,15-22-10-6-7-13-27-22)18-28-21-11-12-23-19(14-21)16-31-24(23)29/h3-14,28,30H,15-18H2,1-2H3.
What are the key properties of 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one?
5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one has a molecular weight of 416.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 23398134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).