2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide

C27H27NO4 — CID 134138320

IUPAC2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1c(-c2ccc(COc3ccc(CO)cc3)cc2)oc2ccccc12
InChIInChI=1S/C27H27NO4/c1-18(2)15-28-27(30)25-23-5-3-4-6-24(23)32-26(25)21-11-7-20(8-12-21)17-31-22-13-9-19(16-29)10-14-22/h3-14,18,29H,15-17H2,1-2H3,(H,28,30)
InChIKeyUIFSQSSFKQQFRV-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.56
Rot. Bonds8

About 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide

2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide (PubChem CID 134138320) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
PubChem CID134138320
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide
SMILESCC(C)CNC(=O)c1c(-c2ccc(COc3ccc(CO)cc3)cc2)oc2ccccc12
InChIInChI=1S/C27H27NO4/c1-18(2)15-28-27(30)25-23-5-3-4-6-24(23)32-26(25)21-11-7-20(8-12-21)17-31-22-13-9-19(16-29)10-14-22/h3-14,18,29H,15-17H2,1-2H3,(H,28,30)
InChIKeyUIFSQSSFKQQFRV-UHFFFAOYSA-N
XLogP5.56
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide (CID 134138320) is 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide is CC(C)CNC(=O)c1c(-c2ccc(COc3ccc(CO)cc3)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
The InChIKey is UIFSQSSFKQQFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-18(2)15-28-27(30)25-23-5-3-4-6-24(23)32-26(25)21-11-7-20(8-12-21)17-31-22-13-9-19(16-29)10-14-22/h3-14,18,29H,15-17H2,1-2H3,(H,28,30).
What are the key properties of 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide?
2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-N-(2-methylpropyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134138320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).