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

C18H16O5 — CID 68978804

IUPAC3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one
SMILESCOC(=C1C(=O)Oc2ccccc21)c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H16O5/c1-20-12-8-11(9-13(10-12)21-2)17(22-3)16-14-6-4-5-7-15(14)23-18(16)19/h4-10H,1-3H3
InChIKeyFJLVZRUAXUTJPI-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.14
Rot. Bonds4

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

3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one (PubChem CID 68978804) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one
PubChem CID68978804
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one
SMILESCOC(=C1C(=O)Oc2ccccc21)c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H16O5/c1-20-12-8-11(9-13(10-12)21-2)17(22-3)16-14-6-4-5-7-15(14)23-18(16)19/h4-10H,1-3H3
InChIKeyFJLVZRUAXUTJPI-UHFFFAOYSA-N
XLogP3.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one (CID 68978804) is 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one is COC(=C1C(=O)Oc2ccccc21)c1cc(OC)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one?
The InChIKey is FJLVZRUAXUTJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-20-12-8-11(9-13(10-12)21-2)17(22-3)16-14-6-4-5-7-15(14)23-18(16)19/h4-10H,1-3H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one?
3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one has a molecular weight of 312.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)-methoxymethylidene]-1-benzofuran-2-one is sourced from PubChem (CID 68978804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).