(E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

C25H18F2N2O2 — CID 54577185

IUPAC(E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc(F)cc2F)cc1
InChIInChI=1S/C25H18F2N2O2/c26-21-7-4-20(24(27)15-21)16-31-23-10-5-19(6-11-23)25(30)12-3-18-1-8-22(9-2-18)29-14-13-28-17-29/h1-15,17H,16H2/b12-3+
InChIKeyNLMLXGYTMZXBNR-KGVSQERTSA-N
MW416.43 g/mol
LogP5.63
Rot. Bonds7

About (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one

(E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 54577185) has the molecular formula C25H18F2N2O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
PubChem CID54577185
Molecular FormulaC25H18F2N2O2
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name(E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc(F)cc2F)cc1
InChIInChI=1S/C25H18F2N2O2/c26-21-7-4-20(24(27)15-21)16-31-23-10-5-19(6-11-23)25(30)12-3-18-1-8-22(9-2-18)29-14-13-28-17-29/h1-15,17H,16H2/b12-3+
InChIKeyNLMLXGYTMZXBNR-KGVSQERTSA-N
XLogP5.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-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 (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one (CID 54577185) is (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc(F)cc2F)cc1.
What is the InChIKey of (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is NLMLXGYTMZXBNR-KGVSQERTSA-N. The full InChI is InChI=1S/C25H18F2N2O2/c26-21-7-4-20(24(27)15-21)16-31-23-10-5-19(6-11-23)25(30)12-3-18-1-8-22(9-2-18)29-14-13-28-17-29/h1-15,17H,16H2/b12-3+.
What are the key properties of (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
(E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 416.43 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 54577185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).