2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile

C24H13Cl2F3N2O2 — CID 126114158

IUPAC2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Cl)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Cl
InChIInChI=1S/C24H13Cl2F3N2O2/c25-19-8-13(9-20(26)22(19)33-12-15-4-2-1-3-14(15)11-30)7-18-17-6-5-16(24(27,28)29)10-21(17)31-23(18)32/h1-10H,12H2,(H,31,32)/b18-7-
InChIKeyREZYHJDCFNXRNB-WSVATBPTSA-N
MW489.28 g/mol
LogP6.96
Rot. Bonds4

About 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 126114158) has the molecular formula C24H13Cl2F3N2O2 and a molecular weight of 489.28 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID126114158
Molecular FormulaC24H13Cl2F3N2O2
Molecular Weight489.28 g/mol
Exact Mass488.03
IUPAC Name2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Cl)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Cl
InChIInChI=1S/C24H13Cl2F3N2O2/c25-19-8-13(9-20(26)22(19)33-12-15-4-2-1-3-14(15)11-30)7-18-17-6-5-16(24(27,28)29)10-21(17)31-23(18)32/h1-10H,12H2,(H,31,32)/b18-7-
InChIKeyREZYHJDCFNXRNB-WSVATBPTSA-N
XLogP6.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.28
LogP ≤ 56.96
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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Related Compounds

2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 21374013
2-[[5-bromo-2-methoxy-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 124541027
2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 21370036
(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126108205
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 124533380
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126105013
2-[[2,6-dichloro-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126108267
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126111957
2-[[2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126121074
3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 54490013
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126118242

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 126114158) is 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Cl)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1Cl.
What is the InChIKey of 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is REZYHJDCFNXRNB-WSVATBPTSA-N. The full InChI is InChI=1S/C24H13Cl2F3N2O2/c25-19-8-13(9-20(26)22(19)33-12-15-4-2-1-3-14(15)11-30)7-18-17-6-5-16(24(27,28)29)10-21(17)31-23(18)32/h1-10H,12H2,(H,31,32)/b18-7-.
What are the key properties of 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 489.28 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126114158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).