(3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C24H18F3NO2 — CID 126110677

IUPAC(3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1cccc(COc2ccccc2/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C24H18F3NO2/c1-15-5-4-6-16(11-15)14-30-22-8-3-2-7-17(22)12-20-19-10-9-18(24(25,26)27)13-21(19)28-23(20)29/h2-13H,14H2,1H3,(H,28,29)/b20-12-
InChIKeyDBCDRSQGDPLVSL-NDENLUEZSA-N
MW409.41 g/mol
LogP6.09
Rot. Bonds4

About (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 126110677) has the molecular formula C24H18F3NO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID126110677
Molecular FormulaC24H18F3NO2
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name(3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1cccc(COc2ccccc2/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C24H18F3NO2/c1-15-5-4-6-16(11-15)14-30-22-8-3-2-7-17(22)12-20-19-10-9-18(24(25,26)27)13-21(19)28-23(20)29/h2-13H,14H2,1H3,(H,28,29)/b20-12-
InChIKeyDBCDRSQGDPLVSL-NDENLUEZSA-N
XLogP6.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 126110677) is (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is Cc1cccc(COc2ccccc2/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is DBCDRSQGDPLVSL-NDENLUEZSA-N. The full InChI is InChI=1S/C24H18F3NO2/c1-15-5-4-6-16(11-15)14-30-22-8-3-2-7-17(22)12-20-19-10-9-18(24(25,26)27)13-21(19)28-23(20)29/h2-13H,14H2,1H3,(H,28,29)/b20-12-.
What are the key properties of (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 409.41 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 126110677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).