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

C24H15F3N2O3 — CID 156695716

IUPAC4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)Nc3ccccc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H15F3N2O3/c1-31-22-12-14(10-17-16-4-2-3-5-19(16)29-23(17)30)6-9-21(22)32-20-8-7-15(13-28)11-18(20)24(25,26)27/h2-12H,1H3,(H,29,30)
InChIKeyHEYZHBHSEZZYIW-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.87
Rot. Bonds4

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

4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695716) has the molecular formula C24H15F3N2O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID156695716
Molecular FormulaC24H15F3N2O3
Molecular Weight436.39 g/mol
Exact Mass436.10
IUPAC Name4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(C=C2C(=O)Nc3ccccc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C24H15F3N2O3/c1-31-22-12-14(10-17-16-4-2-3-5-19(16)29-23(17)30)6-9-21(22)32-20-8-7-15(13-28)11-18(20)24(25,26)27/h2-12H,1H3,(H,29,30)
InChIKeyHEYZHBHSEZZYIW-UHFFFAOYSA-N
XLogP5.87
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695716) is 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(C=C2C(=O)Nc3ccccc32)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is HEYZHBHSEZZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3/c1-31-22-12-14(10-17-16-4-2-3-5-19(16)29-23(17)30)6-9-21(22)32-20-8-7-15(13-28)11-18(20)24(25,26)27/h2-12H,1H3,(H,29,30).
What are the key properties of 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 436.39 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).