(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C25H18Cl2F3NO3 — CID 126108205

IUPAC(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2F3NO3/c1-2-33-22-11-15(10-20(27)23(22)34-13-14-3-6-17(26)7-4-14)9-19-18-8-5-16(25(28,29)30)12-21(18)31-24(19)32/h3-12H,2,13H2,1H3,(H,31,32)/b19-9-
InChIKeyZDCKUSIWGNZERJ-OCKHKDLRSA-N
MW508.32 g/mol
LogP7.48
Rot. Bonds6

About (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 126108205) has the molecular formula C25H18Cl2F3NO3 and a molecular weight of 508.32 g/mol. Its IUPAC name is (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID126108205
Molecular FormulaC25H18Cl2F3NO3
Molecular Weight508.32 g/mol
Exact Mass507.06
IUPAC Name(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2F3NO3/c1-2-33-22-11-15(10-20(27)23(22)34-13-14-3-6-17(26)7-4-14)9-19-18-8-5-16(25(28,29)30)12-21(18)31-24(19)32/h3-12H,2,13H2,1H3,(H,31,32)/b19-9-
InChIKeyZDCKUSIWGNZERJ-OCKHKDLRSA-N
XLogP7.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.32
LogP ≤ 57.48
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-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126105013
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126111957
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373991
3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 4297775
2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126114158
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1319896
(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374160
5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1340694
(4Z)-4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670168
2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 21374013

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 126108205) is (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is CCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is ZDCKUSIWGNZERJ-OCKHKDLRSA-N. The full InChI is InChI=1S/C25H18Cl2F3NO3/c1-2-33-22-11-15(10-20(27)23(22)34-13-14-3-6-17(26)7-4-14)9-19-18-8-5-16(25(28,29)30)12-21(18)31-24(19)32/h3-12H,2,13H2,1H3,(H,31,32)/b19-9-.
What are the key properties of (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 508.32 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 126108205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).