(E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

C24H17F2N3O2 — CID 54769152

IUPAC(E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2cc(F)ccc2F)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C24H17F2N3O2/c25-20-6-11-23(26)19(13-20)14-31-22-9-1-17(2-10-22)3-12-24(30)18-4-7-21(8-5-18)29-16-27-15-28-29/h1-13,15-16H,14H2/b12-3+
InChIKeyZYBCDYJJUVQJOF-KGVSQERTSA-N
MW417.42 g/mol
LogP5.02
Rot. Bonds7

About (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

(E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 54769152) has the molecular formula C24H17F2N3O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID54769152
Molecular FormulaC24H17F2N3O2
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name(E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2cc(F)ccc2F)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C24H17F2N3O2/c25-20-6-11-23(26)19(13-20)14-31-22-9-1-17(2-10-22)3-12-24(30)18-4-7-21(8-5-18)29-16-27-15-28-29/h1-13,15-16H,14H2/b12-3+
InChIKeyZYBCDYJJUVQJOF-KGVSQERTSA-N
XLogP5.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (CID 54769152) is (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2cc(F)ccc2F)cc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is ZYBCDYJJUVQJOF-KGVSQERTSA-N. The full InChI is InChI=1S/C24H17F2N3O2/c25-20-6-11-23(26)19(13-20)14-31-22-9-1-17(2-10-22)3-12-24(30)18-4-7-21(8-5-18)29-16-27-15-28-29/h1-13,15-16H,14H2/b12-3+.
What are the key properties of (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 417.42 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,5-difluorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54769152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).