(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C25H19ClF3NO4 — CID 21374160

IUPAC(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClF3NO4/c1-32-23-13-15(2-9-22(23)34-11-10-33-18-6-4-17(26)5-7-18)12-20-19-8-3-16(25(27,28)29)14-21(19)30-24(20)31/h2-9,12-14H,10-11H2,1H3,(H,30,31)/b20-12+
InChIKeyJFOHVMKRFSXOQE-UDWIEESQSA-N
MW489.88 g/mol
LogP6.32
Rot. Bonds7

About (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374160) has the molecular formula C25H19ClF3NO4 and a molecular weight of 489.88 g/mol. Its IUPAC name is (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21374160
Molecular FormulaC25H19ClF3NO4
Molecular Weight489.88 g/mol
Exact Mass489.10
IUPAC Name(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H19ClF3NO4/c1-32-23-13-15(2-9-22(23)34-11-10-33-18-6-4-17(26)5-7-18)12-20-19-8-3-16(25(27,28)29)14-21(19)30-24(20)31/h2-9,12-14H,10-11H2,1H3,(H,30,31)/b20-12+
InChIKeyJFOHVMKRFSXOQE-UDWIEESQSA-N
XLogP6.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.88
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374178
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373991
(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374036
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373979
(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126112314
(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 21370180
(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 21370046
(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374163
(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126108205
(3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126104629
6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 78212058

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374160) is (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is COc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCCOc1ccc(Cl)cc1.
What is the InChIKey of (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is JFOHVMKRFSXOQE-UDWIEESQSA-N. The full InChI is InChI=1S/C25H19ClF3NO4/c1-32-23-13-15(2-9-22(23)34-11-10-33-18-6-4-17(26)5-7-18)12-20-19-8-3-16(25(27,28)29)14-21(19)30-24(20)31/h2-9,12-14H,10-11H2,1H3,(H,30,31)/b20-12+.
What are the key properties of (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 489.88 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).