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

C25H17F3N2O3 — CID 156695744

IUPAC4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)Nc2cccc(C)c21
InChIInChI=1S/C25H17F3N2O3/c1-14-4-3-5-20-23(14)18(24(31)30-20)11-16-7-8-17(12-22(16)32-2)33-21-9-6-15(13-29)10-19(21)25(26,27)28/h3-12H,1-2H3,(H,30,31)
InChIKeyWQURSDRMWBYCFT-UHFFFAOYSA-N
MW450.42 g/mol
LogP6.18
Rot. Bonds4

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

4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695744) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695744
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)Nc2cccc(C)c21
InChIInChI=1S/C25H17F3N2O3/c1-14-4-3-5-20-23(14)18(24(31)30-20)11-16-7-8-17(12-22(16)32-2)33-21-9-6-15(13-29)10-19(21)25(26,27)28/h3-12H,1-2H3,(H,30,31)
InChIKeyWQURSDRMWBYCFT-UHFFFAOYSA-N
XLogP6.18
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 56.18
H-Bond Donors ≤ 51
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

IC261
CID 5288600
3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3674
(3Z)-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 5353678
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 722626
(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
4-[2-[(E)-(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-methoxyphenyl]benzonitrile
CID 90643713
(3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
CID 127031470
2-[[5-(2-methoxyphenyl)-3-methyl-2-oxo-1H-indol-3-yl]methyl]benzonitrile
CID 49789532
(3E)-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
CID 127032669
(3Z)-3-(2,4-dimethoxybenzylidene)-3H-indol-2-ol
CID 722628
(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 22500202

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695744) is 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1C=C1C(=O)Nc2cccc(C)c21.
What is the InChIKey of 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is WQURSDRMWBYCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c1-14-4-3-5-20-23(14)18(24(31)30-20)11-16-7-8-17(12-22(16)32-2)33-21-9-6-15(13-29)10-19(21)25(26,27)28/h3-12H,1-2H3,(H,30,31).
What are the key properties of 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 450.42 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[(4-methyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).