1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one

C25H18FNO3 — CID 166492320

IUPAC1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(c2cc(C=C3OC(=O)c4ccccc43)ccc2F)c2ccccc21
InChIInChI=1S/C25H18FNO3/c1-25(2)18-9-5-6-10-20(18)27(24(25)29)21-13-15(11-12-19(21)26)14-22-16-7-3-4-8-17(16)23(28)30-22/h3-14H,1-2H3
InChIKeyHTNVOVNDKDMENP-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.45
Rot. Bonds2

About 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one

1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one (PubChem CID 166492320) has the molecular formula C25H18FNO3 and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one
PubChem CID166492320
Molecular FormulaC25H18FNO3
Molecular Weight399.42 g/mol
Exact Mass399.13
IUPAC Name1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(c2cc(C=C3OC(=O)c4ccccc43)ccc2F)c2ccccc21
InChIInChI=1S/C25H18FNO3/c1-25(2)18-9-5-6-10-20(18)27(24(25)29)21-13-15(11-12-19(21)26)14-22-16-7-3-4-8-17(16)23(28)30-22/h3-14H,1-2H3
InChIKeyHTNVOVNDKDMENP-UHFFFAOYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one
CID 18444356
2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 78121297
2-fluoro-5-[(E)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 163197494
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
(3E)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 18444361
(3Z)-3-[(3,5-difluorophenyl)methylidene]-2-benzofuran-1-one
CID 15892031
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
CID 71353553
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
CID 156772308
2-[[4-(9,9-dimethylacridin-10-yl)-2,5-dimethylphenyl]methylidene]-5,6-difluoroindene-1,3-dione
CID 171405654
CID 145477099
CID 145477099
3-[(2-methyl-4-pyridinyl)methylidene]-2-benzofuran-1-one
CID 85442188
(5Z)-5-[(3,4-difluorophenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494839

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one (CID 166492320) is 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(c2cc(C=C3OC(=O)c4ccccc43)ccc2F)c2ccccc21.
What is the InChIKey of 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one?
The InChIKey is HTNVOVNDKDMENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO3/c1-25(2)18-9-5-6-10-20(18)27(24(25)29)21-13-15(11-12-19(21)26)14-22-16-7-3-4-8-17(16)23(28)30-22/h3-14H,1-2H3.
What are the key properties of 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one?
1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one has a molecular weight of 399.42 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]phenyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 166492320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).