(3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one

C22H14F3NO3 — CID 71183107

IUPAC(3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one
SMILESO=C1/C(=C/c2ccccn2)COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C22H14F3NO3/c23-22(24,25)29-18-7-4-14(5-8-18)15-6-9-20-19(12-15)21(27)16(13-28-20)11-17-3-1-2-10-26-17/h1-12H,13H2/b16-11+
InChIKeyOSTNSDDHDPIMCR-LFIBNONCSA-N
MW397.35 g/mol
LogP5.31
Rot. Bonds3

About (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one

(3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one (PubChem CID 71183107) has the molecular formula C22H14F3NO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one
PubChem CID71183107
Molecular FormulaC22H14F3NO3
Molecular Weight397.35 g/mol
Exact Mass397.09
IUPAC Name(3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one
SMILESO=C1/C(=C/c2ccccn2)COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C22H14F3NO3/c23-22(24,25)29-18-7-4-14(5-8-18)15-6-9-20-19(12-15)21(27)16(13-28-20)11-17-3-1-2-10-26-17/h1-12H,13H2/b16-11+
InChIKeyOSTNSDDHDPIMCR-LFIBNONCSA-N
XLogP5.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one 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 (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one?
The IUPAC name of (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one (CID 71183107) is (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one.
What is the SMILES notation for (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one?
The canonical SMILES for (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one is O=C1/C(=C/c2ccccn2)COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one?
The InChIKey is OSTNSDDHDPIMCR-LFIBNONCSA-N. The full InChI is InChI=1S/C22H14F3NO3/c23-22(24,25)29-18-7-4-14(5-8-18)15-6-9-20-19(12-15)21(27)16(13-28-20)11-17-3-1-2-10-26-17/h1-12H,13H2/b16-11+.
What are the key properties of (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one?
(3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one has a molecular weight of 397.35 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(pyridin-2-ylmethylidene)-6-[4-(trifluoromethoxy)phenyl]chromen-4-one is sourced from PubChem (CID 71183107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).