(E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one

C24H20FN3O3S — CID 71491465

IUPAC(E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN3O3S/c25-20-7-5-19(6-8-20)24(30,14-28-17-26-16-27-28)15-31-21-9-3-18(4-10-21)23(29)12-11-22-2-1-13-32-22/h1-13,16-17,30H,14-15H2/b12-11+
InChIKeySOTQZSIKVPACGK-VAWYXSNFSA-N
MW449.51 g/mol
LogP4.34
Rot. Bonds9

About (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 71491465) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID71491465
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name(E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN3O3S/c25-20-7-5-19(6-8-20)24(30,14-28-17-26-16-27-28)15-31-21-9-3-18(4-10-21)23(29)12-11-22-2-1-13-32-22/h1-13,16-17,30H,14-15H2/b12-11+
InChIKeySOTQZSIKVPACGK-VAWYXSNFSA-N
XLogP4.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 71491465) is (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is SOTQZSIKVPACGK-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c25-20-7-5-19(6-8-20)24(30,14-28-17-26-16-27-28)15-31-21-9-3-18(4-10-21)23(29)12-11-22-2-1-13-32-22/h1-13,16-17,30H,14-15H2/b12-11+.
What are the key properties of (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 449.51 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 71491465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).