(E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one

C25H18FNO3 — CID 155532189

IUPAC(E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(F)c3)no2)cc1
InChIInChI=1S/C25H18FNO3/c26-21-8-4-7-20(15-21)24-16-23(30-27-24)17-29-22-12-10-19(11-13-22)25(28)14-9-18-5-2-1-3-6-18/h1-16H,17H2/b14-9+
InChIKeyNNTCXPIZISYBQO-NTEUORMPSA-N
MW399.42 g/mol
LogP5.96
Rot. Bonds7

About (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one

(E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 155532189) has the molecular formula C25H18FNO3 and a molecular weight of 399.42 g/mol. Its IUPAC name is (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
PubChem CID155532189
Molecular FormulaC25H18FNO3
Molecular Weight399.42 g/mol
Exact Mass399.13
IUPAC Name(E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(F)c3)no2)cc1
InChIInChI=1S/C25H18FNO3/c26-21-8-4-7-20(15-21)24-16-23(30-27-24)17-29-22-12-10-19(11-13-22)25(28)14-9-18-5-2-1-3-6-18/h1-16H,17H2/b14-9+
InChIKeyNNTCXPIZISYBQO-NTEUORMPSA-N
XLogP5.96
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one (CID 155532189) is (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccc(F)c3)no2)cc1.
What is the InChIKey of (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is NNTCXPIZISYBQO-NTEUORMPSA-N. The full InChI is InChI=1S/C25H18FNO3/c26-21-8-4-7-20(15-21)24-16-23(30-27-24)17-29-22-12-10-19(11-13-22)25(28)14-9-18-5-2-1-3-6-18/h1-16H,17H2/b14-9+.
What are the key properties of (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 399.42 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 155532189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).