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

C19H16F3NO3 — CID 21373991

IUPAC(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCOc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC
InChIInChI=1S/C19H16F3NO3/c1-3-26-16-7-4-11(9-17(16)25-2)8-14-13-6-5-12(19(20,21)22)10-15(13)23-18(14)24/h4-10H,3H2,1-2H3,(H,23,24)/b14-8+
InChIKeyYQVYZDJUFVSXCO-RIYZIHGNSA-N
MW363.34 g/mol
LogP4.61
Rot. Bonds4

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

(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21373991) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21373991
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCOc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC
InChIInChI=1S/C19H16F3NO3/c1-3-26-16-7-4-11(9-17(16)25-2)8-14-13-6-5-12(19(20,21)22)10-15(13)23-18(14)24/h4-10H,3H2,1-2H3,(H,23,24)/b14-8+
InChIKeyYQVYZDJUFVSXCO-RIYZIHGNSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.61
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

(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374036
(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126112314
(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374160
2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 21374013
(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
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373979
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306
(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126108205
3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 54490013
(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374163
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126111957

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21373991) is (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is CCOc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OC.
What is the InChIKey of (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is YQVYZDJUFVSXCO-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-3-26-16-7-4-11(9-17(16)25-2)8-14-13-6-5-12(19(20,21)22)10-15(13)23-18(14)24/h4-10H,3H2,1-2H3,(H,23,24)/b14-8+.
What are the key properties of (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 363.34 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21373991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).