3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one

C25H20F3NO3 — CID 5215498

IUPAC3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one
SMILESCOc1cc(C=C2C(=O)N(C)c3ccccc32)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3NO3/c1-29-21-9-4-3-8-19(21)20(24(29)30)13-16-10-11-22(23(14-16)31-2)32-15-17-6-5-7-18(12-17)25(26,27)28/h3-14H,15H2,1-2H3
InChIKeyOYRMZWPVWSFDAN-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.81
Rot. Bonds5

About 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one

3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one (PubChem CID 5215498) has the molecular formula C25H20F3NO3 and a molecular weight of 439.43 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one
PubChem CID5215498
Molecular FormulaC25H20F3NO3
Molecular Weight439.43 g/mol
Exact Mass439.14
IUPAC Name3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one
SMILESCOc1cc(C=C2C(=O)N(C)c3ccccc32)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3NO3/c1-29-21-9-4-3-8-19(21)20(24(29)30)13-16-10-11-22(23(14-16)31-2)32-15-17-6-5-7-18(12-17)25(26,27)28/h3-14H,15H2,1-2H3
InChIKeyOYRMZWPVWSFDAN-UHFFFAOYSA-N
XLogP5.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
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

(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126112314
(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one
CID 7972144
3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1335829
[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
CID 168534106
2-methoxy-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788028
(3Z)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-propylindol-2-one
CID 126119197
N-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]aniline
CID 169384243
(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one
CID 126121868
(3E)-1-methyl-3-[(2,4,5-trimethoxyphenyl)methylidene]indol-2-one
CID 7528411
2-[(E)-2-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethenyl]quinoline
CID 6184265
(3Z)-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126117656
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 17388997

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one?
The IUPAC name of 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one (CID 5215498) is 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one.
What is the SMILES notation for 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one?
The canonical SMILES for 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one is COc1cc(C=C2C(=O)N(C)c3ccccc32)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one?
The InChIKey is OYRMZWPVWSFDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3/c1-29-21-9-4-3-8-19(21)20(24(29)30)13-16-10-11-22(23(14-16)31-2)32-15-17-6-5-7-18(12-17)25(26,27)28/h3-14H,15H2,1-2H3.
What are the key properties of 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one?
3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one has a molecular weight of 439.43 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1-methylindol-2-one is sourced from PubChem (CID 5215498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).