(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C16H8Cl2F3NO2 — CID 126107167

IUPAC(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H8Cl2F3NO2/c17-11-4-7(5-12(18)14(11)23)3-10-9-2-1-8(16(19,20)21)6-13(9)22-15(10)24/h1-6,23H,(H,22,24)/b10-3-
InChIKeyWZJYPTWJIFLZJK-KMKOMSMNSA-N
MW374.15 g/mol
LogP5.21
Rot. Bonds1

About (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 126107167) has the molecular formula C16H8Cl2F3NO2 and a molecular weight of 374.15 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID126107167
Molecular FormulaC16H8Cl2F3NO2
Molecular Weight374.15 g/mol
Exact Mass372.99
IUPAC Name(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H8Cl2F3NO2/c17-11-4-7(5-12(18)14(11)23)3-10-9-2-1-8(16(19,20)21)6-13(9)22-15(10)24/h1-6,23H,(H,22,24)/b10-3-
InChIKeyWZJYPTWJIFLZJK-KMKOMSMNSA-N
XLogP5.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.15
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-6-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 72710618
(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 955225
N-[4-[[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenyl]acetamide
CID 2768382
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126105013
2-[[2,6-dichloro-4-[(Z)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126114158
(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
(3Z)-3-[(2-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 955415
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373979
(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374036
(3Z)-3-(naphthalen-1-ylmethylidene)-6-(trifluoromethyl)-1H-indol-2-one
CID 126112448
(3Z)-6-chloro-3-[(3-chloro-4-fluorophenyl)methylidene]-1H-indol-2-one
CID 86620116

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 126107167) is (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is WZJYPTWJIFLZJK-KMKOMSMNSA-N. The full InChI is InChI=1S/C16H8Cl2F3NO2/c17-11-4-7(5-12(18)14(11)23)3-10-9-2-1-8(16(19,20)21)6-13(9)22-15(10)24/h1-6,23H,(H,22,24)/b10-3-.
What are the key properties of (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 374.15 g/mol, XLogP of 5.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 126107167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).