2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione

C22H12F3NO3 — CID 4230229

IUPAC2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H12F3NO3/c23-22(24,25)14-7-10-19(26-12-14)29-15-8-5-13(6-9-15)11-18-20(27)16-3-1-2-4-17(16)21(18)28/h1-12H
InChIKeyPNVHZFNRJVJAMC-UHFFFAOYSA-N
MW395.34 g/mol
LogP5.36
Rot. Bonds3

About 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione

2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione (PubChem CID 4230229) has the molecular formula C22H12F3NO3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione
PubChem CID4230229
Molecular FormulaC22H12F3NO3
Molecular Weight395.34 g/mol
Exact Mass395.08
IUPAC Name2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H12F3NO3/c23-22(24,25)14-7-10-19(26-12-14)29-15-8-5-13(6-9-15)11-18-20(27)16-3-1-2-4-17(16)21(18)28/h1-12H
InChIKeyPNVHZFNRJVJAMC-UHFFFAOYSA-N
XLogP5.36
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.34
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione (CID 4230229) is 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione?
The InChIKey is PNVHZFNRJVJAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3NO3/c23-22(24,25)14-7-10-19(26-12-14)29-15-8-5-13(6-9-15)11-18-20(27)16-3-1-2-4-17(16)21(18)28/h1-12H.
What are the key properties of 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione?
2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione has a molecular weight of 395.34 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 4230229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).