2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide

C18H22ClNO3 — CID 125175685

IUPAC2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide
SMILESCc1cc2occ(CC(=O)NC[C@@H]3CCCOC3)c2c(C)c1Cl
InChIInChI=1S/C18H22ClNO3/c1-11-6-15-17(12(2)18(11)19)14(10-23-15)7-16(21)20-8-13-4-3-5-22-9-13/h6,10,13H,3-5,7-9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyKUYLBEKBDWUNGF-ZDUSSCGKSA-N
MW335.83 g/mol
LogP3.79
Rot. Bonds4

About 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide

2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide (PubChem CID 125175685) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide
PubChem CID125175685
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide
SMILESCc1cc2occ(CC(=O)NC[C@@H]3CCCOC3)c2c(C)c1Cl
InChIInChI=1S/C18H22ClNO3/c1-11-6-15-17(12(2)18(11)19)14(10-23-15)7-16(21)20-8-13-4-3-5-22-9-13/h6,10,13H,3-5,7-9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyKUYLBEKBDWUNGF-ZDUSSCGKSA-N
XLogP3.79
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide?
The IUPAC name of 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide (CID 125175685) is 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide?
The canonical SMILES for 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide is Cc1cc2occ(CC(=O)NC[C@@H]3CCCOC3)c2c(C)c1Cl.
What is the InChIKey of 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide?
The InChIKey is KUYLBEKBDWUNGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-11-6-15-17(12(2)18(11)19)14(10-23-15)7-16(21)20-8-13-4-3-5-22-9-13/h6,10,13H,3-5,7-9H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide?
2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide has a molecular weight of 335.83 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4,6-dimethyl-1-benzofuran-3-yl)-N-[[(3S)-oxan-3-yl]methyl]acetamide is sourced from PubChem (CID 125175685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).