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

C23H17NO3S — CID 155533646

IUPAC(E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccs3)no2)cc1
InChIInChI=1S/C23H17NO3S/c25-22(13-8-17-5-2-1-3-6-17)18-9-11-19(12-10-18)26-16-20-15-21(24-27-20)23-7-4-14-28-23/h1-15H,16H2/b13-8+
InChIKeyHUNKXUHPHUFOQG-MDWZMJQESA-N
MW387.46 g/mol
LogP5.88
Rot. Bonds7

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

(E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 155533646) has the molecular formula C23H17NO3S and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one
PubChem CID155533646
Molecular FormulaC23H17NO3S
Molecular Weight387.46 g/mol
Exact Mass387.09
IUPAC Name(E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccs3)no2)cc1
InChIInChI=1S/C23H17NO3S/c25-22(13-8-17-5-2-1-3-6-17)18-9-11-19(12-10-18)26-16-20-15-21(24-27-20)23-7-4-14-28-23/h1-15H,16H2/b13-8+
InChIKeyHUNKXUHPHUFOQG-MDWZMJQESA-N
XLogP5.88
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.88
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

3-(4-Methoxyphenyl)-4-(2-thienyl)isoxazole
CID 145916483
(E)-1-[4-[[3-(3,4-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 132578486
(E)-1-[4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 155543681
(5-Thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(4-cyanophenoxy)propanoate
CID 45352259
3-(3,4-Dimethoxyphenyl)-5-(thiophen-2-yl)isoxazole
CID 129865973
2,6-Difluoro-3-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]benzamide
CID 145990437
(E)-1-[4-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 155532189
(E)-3-phenyl-1-[4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one
CID 155535109
(E)-1-[4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 155569652
3-Methyl-5-[5-[4-(2-thienyl)phenoxy]pentyl]isoxazole
CID 10336575
5-[5-[2,6-Dimethyl-4-(5-methyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 15954766
5-[5-[2,6-Dimethyl-4-(3-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 15954767

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one (CID 155533646) is (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(OCc2cc(-c3cccs3)no2)cc1.
What is the InChIKey of (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is HUNKXUHPHUFOQG-MDWZMJQESA-N. The full InChI is InChI=1S/C23H17NO3S/c25-22(13-8-17-5-2-1-3-6-17)18-9-11-19(12-10-18)26-16-20-15-21(24-27-20)23-7-4-14-28-23/h1-15H,16H2/b13-8+.
What are the key properties of (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 387.46 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 155533646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).