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

C25H17F2NO3 — CID 132578486

IUPAC(E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(F)c(F)c3)no2)cc1
InChIInChI=1S/C25H17F2NO3/c26-22-12-9-19(14-23(22)27)24-15-21(31-28-24)16-30-20-10-7-18(8-11-20)25(29)13-6-17-4-2-1-3-5-17/h1-15H,16H2/b13-6+
InChIKeyBXIZOAFMLBBSBY-AWNIVKPZSA-N
MW417.41 g/mol
LogP6.09
Rot. Bonds7

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

(E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one (PubChem CID 132578486) has the molecular formula C25H17F2NO3 and a molecular weight of 417.41 g/mol. Its IUPAC name is (E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
PubChem CID132578486
Molecular FormulaC25H17F2NO3
Molecular Weight417.41 g/mol
Exact Mass417.12
IUPAC Name(E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(F)c(F)c3)no2)cc1
InChIInChI=1S/C25H17F2NO3/c26-22-12-9-19(14-23(22)27)24-15-21(31-28-24)16-30-20-10-7-18(8-11-20)25(29)13-6-17-4-2-1-3-5-17/h1-15H,16H2/b13-6+
InChIKeyBXIZOAFMLBBSBY-AWNIVKPZSA-N
XLogP6.09
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 56.09
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-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

Isoxazole, 5-(4-methoxyphenyl)-3-phenyl-
CID 279122
5-[(4-Fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1480817
5-(Fluoromethyl)-3,4-bis(4-methoxyphenyl)-1,2-oxazole
CID 153320918
5-[3-[4-(3,4-Difluorophenyl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
CID 515999
3-(4-Chlorophenyl)-5-(phenoxymethyl)-1,2-oxazole
CID 1480824
5-(4-Butoxy-phenyl)-3-methyl-isoxazole
CID 11253245
3-[4-[[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127045659
3-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127045865
3-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-4-fluorophenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127045866
3-[4-[[3-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-fluorophenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127046962
5-[(2,3-Dimethylphenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1484372
5-(Phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one (CID 132578486) is (E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3ccc(F)c(F)c3)no2)cc1.
What is the InChIKey of (E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is BXIZOAFMLBBSBY-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H17F2NO3/c26-22-12-9-19(14-23(22)27)24-15-21(31-28-24)16-30-20-10-7-18(8-11-20)25(29)13-6-17-4-2-1-3-5-17/h1-15H,16H2/b13-6+.
What are the key properties of (E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 417.41 g/mol, XLogP of 6.09, 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-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 132578486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).