(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C25H19ClF3NO3 — CID 21374036

IUPAC(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCOc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClF3NO3/c1-2-32-23-12-16(5-10-22(23)33-14-15-3-7-18(26)8-4-15)11-20-19-9-6-17(25(27,28)29)13-21(19)30-24(20)31/h3-13H,2,14H2,1H3,(H,30,31)/b20-11+
InChIKeySTZJJBUZJBFSIM-RGVLZGJSSA-N
MW473.88 g/mol
LogP6.83
Rot. Bonds6

About (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374036) has the molecular formula C25H19ClF3NO3 and a molecular weight of 473.88 g/mol. Its IUPAC name is (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21374036
Molecular FormulaC25H19ClF3NO3
Molecular Weight473.88 g/mol
Exact Mass473.10
IUPAC Name(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCOc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClF3NO3/c1-2-32-23-12-16(5-10-22(23)33-14-15-3-7-18(26)8-4-15)11-20-19-9-6-17(25(27,28)29)13-21(19)30-24(20)31/h3-13H,2,14H2,1H3,(H,30,31)/b20-11+
InChIKeySTZJJBUZJBFSIM-RGVLZGJSSA-N
XLogP6.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 56.83
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

(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126108205
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373991
2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 21374013
(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374160
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126111957
(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126112314
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126105013
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600090
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373979
(3E)-6-chloro-3-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-1H-indol-2-one
CID 21370138
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 21370046

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374036) is (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is CCOc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is STZJJBUZJBFSIM-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H19ClF3NO3/c1-2-32-23-12-16(5-10-22(23)33-14-15-3-7-18(26)8-4-15)11-20-19-9-6-17(25(27,28)29)13-21(19)30-24(20)31/h3-13H,2,14H2,1H3,(H,30,31)/b20-11+.
What are the key properties of (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 473.88 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).