(E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one

C17H12N2O4 — CID 127030508

IUPAC(E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1O
InChIInChI=1S/C17H12N2O4/c20-15-9-5-4-8-13(15)16(21)11-10-14-17(18-23-19(14)22)12-6-2-1-3-7-12/h1-11,20H/b11-10+
InChIKeyYYFSBJQYJSJBTG-ZHACJKMWSA-N
MW308.29 g/mol
LogP2.58
Rot. Bonds4

About (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one

(E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one (PubChem CID 127030508) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one
PubChem CID127030508
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name(E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1O
InChIInChI=1S/C17H12N2O4/c20-15-9-5-4-8-13(15)16(21)11-10-14-17(18-23-19(14)22)12-6-2-1-3-7-12/h1-11,20H/b11-10+
InChIKeyYYFSBJQYJSJBTG-ZHACJKMWSA-N
XLogP2.58
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

2-(3-Phenyl-5-isoxazolyl)phenol
CID 873352
(E)-1-(2-hydroxyphenyl)-3-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)prop-2-en-1-one
CID 127030822
(E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
CID 127029854
2-(3-Methyl-4-nitro-5-isoxazolyl)phenol
CID 135818846
2-[3-[(E)-2-phenylethenyl]-1,2-oxazol-5-yl]phenol
CID 137301660
2-[3-(3-Nitrophenyl)isoxazol-5-yl]phenol
CID 138857545
4-[4-(4-Hydroxybenzoyl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
CID 49852767
[4-(4-Hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone
CID 102123397
2-(4-Methyl-3-phenyl-1,2-oxazol-5-yl)phenol
CID 135604709

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one (CID 127030508) is (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one is O=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccccc1O.
What is the InChIKey of (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one?
The InChIKey is YYFSBJQYJSJBTG-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-15-9-5-4-8-13(15)16(21)11-10-14-17(18-23-19(14)22)12-6-2-1-3-7-12/h1-11,20H/b11-10+.
What are the key properties of (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one?
(E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one has a molecular weight of 308.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxyphenyl)-3-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)prop-2-en-1-one is sourced from PubChem (CID 127030508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).