2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide

C27H33NO4 — CID 10173525

IUPAC2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
SMILESCC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C27H33NO4/c1-26(2,21-11-7-4-8-12-21)18-27(31,16-19-9-5-3-6-10-19)25(30)28-22-13-14-23-20(15-22)17-32-24(23)29/h4,7-8,11-15,19,31H,3,5-6,9-10,16-18H2,1-2H3,(H,28,30)
InChIKeyOMIMAFBBRNJDDU-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.36
Rot. Bonds7

About 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide

2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide (PubChem CID 10173525) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
PubChem CID10173525
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
SMILESCC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C27H33NO4/c1-26(2,21-11-7-4-8-12-21)18-27(31,16-19-9-5-3-6-10-19)25(30)28-22-13-14-23-20(15-22)17-32-24(23)29/h4,7-8,11-15,19,31H,3,5-6,9-10,16-18H2,1-2H3,(H,28,30)
InChIKeyOMIMAFBBRNJDDU-UHFFFAOYSA-N
XLogP5.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide?
The IUPAC name of 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide (CID 10173525) is 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide.
What is the SMILES notation for 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide?
The canonical SMILES for 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide is CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1.
What is the InChIKey of 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide?
The InChIKey is OMIMAFBBRNJDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-26(2,21-11-7-4-8-12-21)18-27(31,16-19-9-5-3-6-10-19)25(30)28-22-13-14-23-20(15-22)17-32-24(23)29/h4,7-8,11-15,19,31H,3,5-6,9-10,16-18H2,1-2H3,(H,28,30).
What are the key properties of 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide?
2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide has a molecular weight of 435.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide is sourced from PubChem (CID 10173525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).