6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one

C24H15F6NO3 — CID 123365457

IUPAC6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1-c1ccccc1OC(F)(F)F)CC(=Cc1ncccc1C(F)(F)F)C2=O
InChIInChI=1S/C24H15F6NO3/c1-33-21-12-16-13(10-17(21)15-5-2-3-7-20(15)34-24(28,29)30)9-14(22(16)32)11-19-18(23(25,26)27)6-4-8-31-19/h2-8,10-12H,9H2,1H3
InChIKeyUCITZZKFFCTXHW-UHFFFAOYSA-N
MW479.38 g/mol
LogP6.50
Rot. Bonds4

About 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one

6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one (PubChem CID 123365457) has the molecular formula C24H15F6NO3 and a molecular weight of 479.38 g/mol. Its IUPAC name is 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one
PubChem CID123365457
Molecular FormulaC24H15F6NO3
Molecular Weight479.38 g/mol
Exact Mass479.10
IUPAC Name6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1-c1ccccc1OC(F)(F)F)CC(=Cc1ncccc1C(F)(F)F)C2=O
InChIInChI=1S/C24H15F6NO3/c1-33-21-12-16-13(10-17(21)15-5-2-3-7-20(15)34-24(28,29)30)9-14(22(16)32)11-19-18(23(25,26)27)6-4-8-31-19/h2-8,10-12H,9H2,1H3
InChIKeyUCITZZKFFCTXHW-UHFFFAOYSA-N
XLogP6.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one?
The IUPAC name of 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one (CID 123365457) is 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one?
The canonical SMILES for 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one is COc1cc2c(cc1-c1ccccc1OC(F)(F)F)CC(=Cc1ncccc1C(F)(F)F)C2=O.
What is the InChIKey of 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one?
The InChIKey is UCITZZKFFCTXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6NO3/c1-33-21-12-16-13(10-17(21)15-5-2-3-7-20(15)34-24(28,29)30)9-14(22(16)32)11-19-18(23(25,26)27)6-4-8-31-19/h2-8,10-12H,9H2,1H3.
What are the key properties of 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one?
6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one has a molecular weight of 479.38 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 123365457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).