3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one

C19H20O7 — CID 13448509

IUPAC3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc(OC)c(C2OC(=O)c3cc(OC)c(OC)c(OC)c32)c1
InChIInChI=1S/C19H20O7/c1-21-10-6-7-13(22-2)11(8-10)16-15-12(19(20)26-16)9-14(23-3)17(24-4)18(15)25-5/h6-9,16H,1-5H3
InChIKeyKFGRFYMRDWKMSG-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.99
Rot. Bonds6

About 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one

3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one (PubChem CID 13448509) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
PubChem CID13448509
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc(OC)c(C2OC(=O)c3cc(OC)c(OC)c(OC)c32)c1
InChIInChI=1S/C19H20O7/c1-21-10-6-7-13(22-2)11(8-10)16-15-12(19(20)26-16)9-14(23-3)17(24-4)18(15)25-5/h6-9,16H,1-5H3
InChIKeyKFGRFYMRDWKMSG-UHFFFAOYSA-N
XLogP2.99
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one (CID 13448509) is 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one is COc1ccc(OC)c(C2OC(=O)c3cc(OC)c(OC)c(OC)c32)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The InChIKey is KFGRFYMRDWKMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-21-10-6-7-13(22-2)11(8-10)16-15-12(19(20)26-16)9-14(23-3)17(24-4)18(15)25-5/h6-9,16H,1-5H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one has a molecular weight of 360.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 13448509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).