7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one

C11H11ClO5 — CID 121222156

IUPAC7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCOc1c(Cl)c2c(c(OC)c1OC)COC2=O
InChIInChI=1S/C11H11ClO5/c1-14-8-5-4-17-11(13)6(5)7(12)9(15-2)10(8)16-3/h4H2,1-3H3
InChIKeyRGANZVMVNKXLIM-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.04
Rot. Bonds3

About 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one

7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one (PubChem CID 121222156) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one
PubChem CID121222156
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCOc1c(Cl)c2c(c(OC)c1OC)COC2=O
InChIInChI=1S/C11H11ClO5/c1-14-8-5-4-17-11(13)6(5)7(12)9(15-2)10(8)16-3/h4H2,1-3H3
InChIKeyRGANZVMVNKXLIM-UHFFFAOYSA-N
XLogP2.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one (CID 121222156) is 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one is COc1c(Cl)c2c(c(OC)c1OC)COC2=O.
What is the InChIKey of 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The InChIKey is RGANZVMVNKXLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-14-8-5-4-17-11(13)6(5)7(12)9(15-2)10(8)16-3/h4H2,1-3H3.
What are the key properties of 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one has a molecular weight of 258.66 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,5,6-trimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 121222156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).