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

C22H22FNO4 — CID 58586198

IUPAC(3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
SMILESCOC(Cc1ccc2c(c1)C(C)(C)O/C2=C1/C(=O)Nc2ccc(F)cc21)OC
InChIInChI=1S/C22H22FNO4/c1-22(2)16-9-12(10-18(26-3)27-4)5-7-14(16)20(28-22)19-15-11-13(23)6-8-17(15)24-21(19)25/h5-9,11,18H,10H2,1-4H3,(H,24,25)/b20-19+
InChIKeyYZLUXENUHYMBSR-FMQUCBEESA-N
MW383.42 g/mol
LogP4.07
Rot. Bonds4

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

(3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 58586198) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID58586198
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name(3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
SMILESCOC(Cc1ccc2c(c1)C(C)(C)O/C2=C1/C(=O)Nc2ccc(F)cc21)OC
InChIInChI=1S/C22H22FNO4/c1-22(2)16-9-12(10-18(26-3)27-4)5-7-14(16)20(28-22)19-15-11-13(23)6-8-17(15)24-21(19)25/h5-9,11,18H,10H2,1-4H3,(H,24,25)/b20-19+
InChIKeyYZLUXENUHYMBSR-FMQUCBEESA-N
XLogP4.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.07
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 (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one (CID 58586198) is (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one is COC(Cc1ccc2c(c1)C(C)(C)O/C2=C1/C(=O)Nc2ccc(F)cc21)OC.
What is the InChIKey of (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is YZLUXENUHYMBSR-FMQUCBEESA-N. The full InChI is InChI=1S/C22H22FNO4/c1-22(2)16-9-12(10-18(26-3)27-4)5-7-14(16)20(28-22)19-15-11-13(23)6-8-17(15)24-21(19)25/h5-9,11,18H,10H2,1-4H3,(H,24,25)/b20-19+.
What are the key properties of (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 383.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-(2,2-dimethoxyethyl)-3,3-dimethyl-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 58586198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).