2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile

C26H19F3N2O3 — CID 21374013

IUPAC2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccccc1C#N
InChIInChI=1S/C26H19F3N2O3/c1-2-33-24-12-16(7-10-23(24)34-15-18-6-4-3-5-17(18)14-30)11-21-20-9-8-19(26(27,28)29)13-22(20)31-25(21)32/h3-13H,2,15H2,1H3,(H,31,32)/b21-11+
InChIKeyDXAPVIRTGVVZNB-SRZZPIQSSA-N
MW464.44 g/mol
LogP6.05
Rot. Bonds6

About 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 21374013) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID21374013
Molecular FormulaC26H19F3N2O3
Molecular Weight464.44 g/mol
Exact Mass464.13
IUPAC Name2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccccc1C#N
InChIInChI=1S/C26H19F3N2O3/c1-2-33-24-12-16(7-10-23(24)34-15-18-6-4-3-5-17(18)14-30)11-21-20-9-8-19(26(27,28)29)13-22(20)31-25(21)32/h3-13H,2,15H2,1H3,(H,31,32)/b21-11+
InChIKeyDXAPVIRTGVVZNB-SRZZPIQSSA-N
XLogP6.05
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.05
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

2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126114158
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373991
2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 124541027
(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374036
2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 21370036
2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 6250923
(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126112314
2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 3982945
(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 21370046
(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126108205
(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374178
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126105013

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 21374013) is 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is DXAPVIRTGVVZNB-SRZZPIQSSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c1-2-33-24-12-16(7-10-23(24)34-15-18-6-4-3-5-17(18)14-30)11-21-20-9-8-19(26(27,28)29)13-22(20)31-25(21)32/h3-13H,2,15H2,1H3,(H,31,32)/b21-11+.
What are the key properties of 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 464.44 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 21374013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).