2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone

C16H18ClNO4 — CID 167948438

IUPAC2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone
SMILESCc1c(Cl)ccc2c(CC(=O)N3C[C@@H](O)C[C@H](O)C3)coc12
InChIInChI=1S/C16H18ClNO4/c1-9-14(17)3-2-13-10(8-22-16(9)13)4-15(21)18-6-11(19)5-12(20)7-18/h2-3,8,11-12,19-20H,4-7H2,1H3/t11-,12-/m0/s1
InChIKeyCGEKKJFUBLBORV-RYUDHWBXSA-N
MW323.78 g/mol
LogP1.89
Rot. Bonds2

About 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone

2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone (PubChem CID 167948438) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone
PubChem CID167948438
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone
SMILESCc1c(Cl)ccc2c(CC(=O)N3C[C@@H](O)C[C@H](O)C3)coc12
InChIInChI=1S/C16H18ClNO4/c1-9-14(17)3-2-13-10(8-22-16(9)13)4-15(21)18-6-11(19)5-12(20)7-18/h2-3,8,11-12,19-20H,4-7H2,1H3/t11-,12-/m0/s1
InChIKeyCGEKKJFUBLBORV-RYUDHWBXSA-N
XLogP1.89
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone (CID 167948438) is 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone is Cc1c(Cl)ccc2c(CC(=O)N3C[C@@H](O)C[C@H](O)C3)coc12.
What is the InChIKey of 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone?
The InChIKey is CGEKKJFUBLBORV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-9-14(17)3-2-13-10(8-22-16(9)13)4-15(21)18-6-11(19)5-12(20)7-18/h2-3,8,11-12,19-20H,4-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone?
2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone has a molecular weight of 323.78 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-7-methyl-1-benzofuran-3-yl)-1-[(3S,5S)-3,5-dihydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 167948438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).