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

C23H12F4N2O2 — CID 156695708

IUPAC4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)Nc4ccc(F)cc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H12F4N2O2/c24-15-4-7-20-17(11-15)18(22(30)29-20)9-13-1-5-16(6-2-13)31-21-8-3-14(12-28)10-19(21)23(25,26)27/h1-11H,(H,29,30)
InChIKeyIKJQFXRAQRNFAJ-UHFFFAOYSA-N
MW424.35 g/mol
LogP6.00
Rot. Bonds3

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

4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695708) has the molecular formula C23H12F4N2O2 and a molecular weight of 424.35 g/mol. Its IUPAC name is 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695708
Molecular FormulaC23H12F4N2O2
Molecular Weight424.35 g/mol
Exact Mass424.08
IUPAC Name4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc(C=C3C(=O)Nc4ccc(F)cc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H12F4N2O2/c24-15-4-7-20-17(11-15)18(22(30)29-20)9-13-1-5-16(6-2-13)31-21-8-3-14(12-28)10-19(21)23(25,26)27/h1-11H,(H,29,30)
InChIKeyIKJQFXRAQRNFAJ-UHFFFAOYSA-N
XLogP6.00
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695708) is 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=C3C(=O)Nc4ccc(F)cc43)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is IKJQFXRAQRNFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F4N2O2/c24-15-4-7-20-17(11-15)18(22(30)29-20)9-13-1-5-16(6-2-13)31-21-8-3-14(12-28)10-19(21)23(25,26)27/h1-11H,(H,29,30).
What are the key properties of 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 424.35 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).