(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C24H17F4NO3 — CID 126112314

IUPAC(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1cccc(F)c1
InChIInChI=1S/C24H17F4NO3/c1-31-22-11-14(5-8-21(22)32-13-15-3-2-4-17(25)9-15)10-19-18-7-6-16(24(26,27)28)12-20(18)29-23(19)30/h2-12H,13H2,1H3,(H,29,30)/b19-10-
InChIKeyPVQBNWLCTLYRLW-GRSHGNNSSA-N
MW443.40 g/mol
LogP5.92
Rot. Bonds5

About (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 126112314) has the molecular formula C24H17F4NO3 and a molecular weight of 443.40 g/mol. Its IUPAC name is (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID126112314
Molecular FormulaC24H17F4NO3
Molecular Weight443.40 g/mol
Exact Mass443.11
IUPAC Name(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1cccc(F)c1
InChIInChI=1S/C24H17F4NO3/c1-31-22-11-14(5-8-21(22)32-13-15-3-2-4-17(25)9-15)10-19-18-7-6-16(24(26,27)28)12-20(18)29-23(19)30/h2-12H,13H2,1H3,(H,29,30)/b19-10-
InChIKeyPVQBNWLCTLYRLW-GRSHGNNSSA-N
XLogP5.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.92
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-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373991
(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374160
(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374036
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374178
(3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126110677
3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one
CID 5215498
2-[[2-ethoxy-4-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 21374013
(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 21370046
5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3902333
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
6-fluoro-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66985431

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 126112314) is (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)ccc1OCc1cccc(F)c1.
What is the InChIKey of (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is PVQBNWLCTLYRLW-GRSHGNNSSA-N. The full InChI is InChI=1S/C24H17F4NO3/c1-31-22-11-14(5-8-21(22)32-13-15-3-2-4-17(25)9-15)10-19-18-7-6-16(24(26,27)28)12-20(18)29-23(19)30/h2-12H,13H2,1H3,(H,29,30)/b19-10-.
What are the key properties of (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 443.40 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 126112314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).