2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

C18H16O5 — CID 85064486

IUPAC2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
SMILESCOc1cc(C=C2Oc3cc(OC)ccc3C2=O)cc(OC)c1
InChIInChI=1S/C18H16O5/c1-20-12-4-5-15-16(10-12)23-17(18(15)19)8-11-6-13(21-2)9-14(7-11)22-3/h4-10H,1-3H3
InChIKeyNKGASQZHLMUZJK-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.33
Rot. Bonds4

About 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one (PubChem CID 85064486) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
PubChem CID85064486
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
SMILESCOc1cc(C=C2Oc3cc(OC)ccc3C2=O)cc(OC)c1
InChIInChI=1S/C18H16O5/c1-20-12-4-5-15-16(10-12)23-17(18(15)19)8-11-6-13(21-2)9-14(7-11)22-3/h4-10H,1-3H3
InChIKeyNKGASQZHLMUZJK-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171340855
(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
CID 118734220
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
(2E)-2-[(2-aminophenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 177440525
6-methoxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69003793
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
(2Z)-6-methoxy-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 5378595
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one (CID 85064486) is 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one is COc1cc(C=C2Oc3cc(OC)ccc3C2=O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The InChIKey is NKGASQZHLMUZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-20-12-4-5-15-16(10-12)23-17(18(15)19)8-11-6-13(21-2)9-14(7-11)22-3/h4-10H,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one has a molecular weight of 312.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 85064486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).