(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C21H17ClF3NO3 — CID 126105013

IUPAC(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OCC
InChIInChI=1S/C21H17ClF3NO3/c1-3-7-29-19-16(22)9-12(10-18(19)28-4-2)8-15-14-6-5-13(21(23,24)25)11-17(14)26-20(15)27/h3,5-6,8-11H,1,4,7H2,2H3,(H,26,27)/b15-8-
InChIKeyRBGARWLNSGSZRZ-NVNXTCNLSA-N
MW423.82 g/mol
LogP5.82
Rot. Bonds6

About (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 126105013) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID126105013
Molecular FormulaC21H17ClF3NO3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Name(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OCC
InChIInChI=1S/C21H17ClF3NO3/c1-3-7-29-19-16(22)9-12(10-18(19)28-4-2)8-15-14-6-5-13(21(23,24)25)11-17(14)26-20(15)27/h3,5-6,8-11H,1,4,7H2,2H3,(H,26,27)/b15-8-
InChIKeyRBGARWLNSGSZRZ-NVNXTCNLSA-N
XLogP5.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
(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
(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374036
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126114158
3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 4297775
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373979
3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 54490013
2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 21374013
5-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 19579529
(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374160

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 126105013) is (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is C=CCOc1c(Cl)cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1OCC.
What is the InChIKey of (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is RBGARWLNSGSZRZ-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c1-3-7-29-19-16(22)9-12(10-18(19)28-4-2)8-15-14-6-5-13(21(23,24)25)11-17(14)26-20(15)27/h3,5-6,8-11H,1,4,7H2,2H3,(H,26,27)/b15-8-.
What are the key properties of (3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 423.82 g/mol, XLogP of 5.82, 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-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 126105013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).