4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile

C23H12F4N2O3 — CID 156695735

IUPAC4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)Nc4ccc(F)cc43)c(O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H12F4N2O3/c24-14-3-5-19-16(9-14)17(22(31)29-19)8-13-2-4-15(10-20(13)30)32-21-6-1-12(11-28)7-18(21)23(25,26)27/h1-10,30H,(H,29,31)
InChIKeyRAQDDAYALYTYKP-UHFFFAOYSA-N
MW440.35 g/mol
LogP5.71
Rot. Bonds3

About 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695735) has the molecular formula C23H12F4N2O3 and a molecular weight of 440.35 g/mol. Its IUPAC name is 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695735
Molecular FormulaC23H12F4N2O3
Molecular Weight440.35 g/mol
Exact Mass440.08
IUPAC Name4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)Nc4ccc(F)cc43)c(O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C23H12F4N2O3/c24-14-3-5-19-16(9-14)17(22(31)29-19)8-13-2-4-15(10-20(13)30)32-21-6-1-12(11-28)7-18(21)23(25,26)27/h1-10,30H,(H,29,31)
InChIKeyRAQDDAYALYTYKP-UHFFFAOYSA-N
XLogP5.71
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(2,4-dipropoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 2487662
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-6-fluoro-1H-indol-2-one
CID 90643708
(3E)-3-[(2-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 44582452
2'-amino-5'-hydroxy-2,6'-dioxo-8'-phenylspiro[1H-indole-3,4'-pyrano[3,2-g]chromene]-3'-carbonitrile
CID 155517462
5-[2-[2-(4-Fluorophenyl)ethoxy]-6-methoxyphenyl]-1,3-dihydroindol-2-one
CID 122655581
5-[2-[1-(4-Fluorophenyl)ethoxy]-6-methoxyphenyl]-1,3-dihydroindol-2-one
CID 122655583
5-[2-[(4-Fluorophenyl)methoxy]-6-methoxyphenyl]-1,3-dihydroindol-2-one
CID 122662670
4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695708
4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695716
4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695721
4-[4-[[4-Fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695725
4-[4-[(4-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695729

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695735) is 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=C3C(=O)Nc4ccc(F)cc43)c(O)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is RAQDDAYALYTYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F4N2O3/c24-14-3-5-19-16(9-14)17(22(31)29-19)8-13-2-4-15(10-20(13)30)32-21-6-1-12(11-28)7-18(21)23(25,26)27/h1-10,30H,(H,29,31).
What are the key properties of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 440.35 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).