2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione

C19H14F3NO4 — CID 171714296

IUPAC2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)c1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C19H14F3NO4/c20-19(21,22)12-3-1-4-13(9-12)27-16-8-7-11(10-23-16)18(26)17-14(24)5-2-6-15(17)25/h1,3-4,7-10,26H,2,5-6H2
InChIKeyDVWIQSGZSCENBF-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.48
Rot. Bonds3

About 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione

2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione (PubChem CID 171714296) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione
PubChem CID171714296
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Name2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)c1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C19H14F3NO4/c20-19(21,22)12-3-1-4-13(9-12)27-16-8-7-11(10-23-16)18(26)17-14(24)5-2-6-15(17)25/h1,3-4,7-10,26H,2,5-6H2
InChIKeyDVWIQSGZSCENBF-UHFFFAOYSA-N
XLogP4.48
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione (CID 171714296) is 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione is O=C1CCCC(=O)C1=C(O)c1ccc(Oc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
The InChIKey is DVWIQSGZSCENBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4/c20-19(21,22)12-3-1-4-13(9-12)27-16-8-7-11(10-23-16)18(26)17-14(24)5-2-6-15(17)25/h1,3-4,7-10,26H,2,5-6H2.
What are the key properties of 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione?
2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione has a molecular weight of 377.32 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 171714296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).