(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one

C25H20FN3O2 — CID 85468959

IUPAC(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCc2cn(Cc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C25H20FN3O2/c26-22-11-6-20(7-12-22)16-29-17-23(27-28-29)18-31-24-13-9-21(10-14-24)25(30)15-8-19-4-2-1-3-5-19/h1-15,17H,16,18H2/b15-8+
InChIKeyRVNIKXMVUQQSSL-OVCLIPMQSA-N
MW413.45 g/mol
LogP4.94
Rot. Bonds8

About (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 85468959) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
PubChem CID85468959
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCc2cn(Cc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C25H20FN3O2/c26-22-11-6-20(7-12-22)16-29-17-23(27-28-29)18-31-24-13-9-21(10-14-24)25(30)15-8-19-4-2-1-3-5-19/h1-15,17H,16,18H2/b15-8+
InChIKeyRVNIKXMVUQQSSL-OVCLIPMQSA-N
XLogP4.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.94
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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Related Compounds

(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-phenylmethanone
CID 134818047
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
3-[(E)-3-[4-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162656387
4-[[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]methyl]-1-[(4-fluorophenyl)methyl]triazole
CID 166629220
1-[(4-iodophenyl)methyl]-4-(phenoxymethyl)triazole
CID 169095528
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-1-(4-fluorophenyl)-3-[4-[(4-prop-1-en-2-ylphenyl)methoxy]phenyl]prop-2-en-1-one
CID 22026869
2-[[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 135398305
3-[(E)-3-[4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 162675323
3-[1-[[4-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
CID 155546521

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one (CID 85468959) is (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(OCc2cn(Cc3ccc(F)cc3)nn2)cc1.
What is the InChIKey of (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is RVNIKXMVUQQSSL-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H20FN3O2/c26-22-11-6-20(7-12-22)16-29-17-23(27-28-29)18-31-24-13-9-21(10-14-24)25(30)15-8-19-4-2-1-3-5-19/h1-15,17H,16,18H2/b15-8+.
What are the key properties of (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 413.45 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 85468959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).