3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

C18H16O5 — CID 666704

IUPAC3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCOc1ccc(OC)c(C(=O)CC2OC(=O)c3ccccc32)c1
InChIInChI=1S/C18H16O5/c1-21-11-7-8-16(22-2)14(9-11)15(19)10-17-12-5-3-4-6-13(12)18(20)23-17/h3-9,17H,10H2,1-2H3
InChIKeyDDXYDRDVCOYKNX-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.19
Rot. Bonds5

About 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 666704) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID666704
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCOc1ccc(OC)c(C(=O)CC2OC(=O)c3ccccc32)c1
InChIInChI=1S/C18H16O5/c1-21-11-7-8-16(22-2)14(9-11)15(19)10-17-12-5-3-4-6-13(12)18(20)23-17/h3-9,17H,10H2,1-2H3
InChIKeyDDXYDRDVCOYKNX-UHFFFAOYSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (CID 666704) is 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is COc1ccc(OC)c(C(=O)CC2OC(=O)c3ccccc32)c1.
What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is DDXYDRDVCOYKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-11-7-8-16(22-2)14(9-11)15(19)10-17-12-5-3-4-6-13(12)18(20)23-17/h3-9,17H,10H2,1-2H3.
What are the key properties of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 312.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 666704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).