3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one

C20H18FNO4 — CID 68997985

IUPAC3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
SMILESCOC(Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)OC
InChIInChI=1S/C20H18FNO4/c1-24-17(25-2)8-11-3-5-14-12(7-11)10-26-19(14)18-15-9-13(21)4-6-16(15)22-20(18)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23)
InChIKeyVMKBGGGJJXFGIT-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.34
Rot. Bonds4

About 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one

3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 68997985) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID68997985
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
SMILESCOC(Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)OC
InChIInChI=1S/C20H18FNO4/c1-24-17(25-2)8-11-3-5-14-12(7-11)10-26-19(14)18-15-9-13(21)4-6-16(15)22-20(18)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23)
InChIKeyVMKBGGGJJXFGIT-UHFFFAOYSA-N
XLogP3.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one (CID 68997985) is 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one is COC(Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)OC.
What is the InChIKey of 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is VMKBGGGJJXFGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-24-17(25-2)8-11-3-5-14-12(7-11)10-26-19(14)18-15-9-13(21)4-6-16(15)22-20(18)23/h3-7,9,17H,8,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 355.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 68997985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).