2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone

C15H15Cl2NO4 — CID 154784628

IUPAC2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone
SMILESCOCC1(O)CN(C(=O)Cc2coc3c(Cl)c(Cl)ccc23)C1
InChIInChI=1S/C15H15Cl2NO4/c1-21-8-15(20)6-18(7-15)12(19)4-9-5-22-14-10(9)2-3-11(16)13(14)17/h2-3,5,20H,4,6-8H2,1H3
InChIKeyKXEFSZUJXRDXKT-UHFFFAOYSA-N
MW344.19 g/mol
LogP2.50
Rot. Bonds4

About 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone

2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone (PubChem CID 154784628) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone
PubChem CID154784628
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Name2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone
SMILESCOCC1(O)CN(C(=O)Cc2coc3c(Cl)c(Cl)ccc23)C1
InChIInChI=1S/C15H15Cl2NO4/c1-21-8-15(20)6-18(7-15)12(19)4-9-5-22-14-10(9)2-3-11(16)13(14)17/h2-3,5,20H,4,6-8H2,1H3
InChIKeyKXEFSZUJXRDXKT-UHFFFAOYSA-N
XLogP2.50
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 139015212
CID 139015212
CID 138054923
CID 138054923
CID 138057678
CID 138057678
CID 154785053
CID 154785053
CID 167911518
CID 167911518

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone (CID 154784628) is 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone is COCC1(O)CN(C(=O)Cc2coc3c(Cl)c(Cl)ccc23)C1.
What is the InChIKey of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone?
The InChIKey is KXEFSZUJXRDXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c1-21-8-15(20)6-18(7-15)12(19)4-9-5-22-14-10(9)2-3-11(16)13(14)17/h2-3,5,20H,4,6-8H2,1H3.
What are the key properties of 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone?
2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone has a molecular weight of 344.19 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-1-benzofuran-3-yl)-1-[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 154784628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).