(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one

C19H15N3O3 — CID 135700385

IUPAC(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one
SMILES[H]/N=C(C(/C(=O)c1ccccc1)=C(/O)c1ccccc1)\c1nonc1C
InChIInChI=1S/C19H15N3O3/c1-12-17(22-25-21-12)16(20)15(18(23)13-8-4-2-5-9-13)19(24)14-10-6-3-7-11-14/h2-11,20,23H,1H3/b18-15-,20-16-
InChIKeyKTKKCYUBKVUJPM-MBJQRLBQSA-N
MW333.35 g/mol
LogP3.60
Rot. Bonds5

About (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one

(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one (PubChem CID 135700385) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one
PubChem CID135700385
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one
SMILES[H]/N=C(C(/C(=O)c1ccccc1)=C(/O)c1ccccc1)\c1nonc1C
InChIInChI=1S/C19H15N3O3/c1-12-17(22-25-21-12)16(20)15(18(23)13-8-4-2-5-9-13)19(24)14-10-6-3-7-11-14/h2-11,20,23H,1H3/b18-15-,20-16-
InChIKeyKTKKCYUBKVUJPM-MBJQRLBQSA-N
XLogP3.60
TPSA100.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
CID 137315591
(4-methyl-1,2,5-oxadiazol-3-yl)-phenylmethanone
CID 13415356
2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
CID 151168806
5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide
CID 135454707
(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one
CID 135400356
3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one
CID 135462570
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
N-benzyl-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 110691862
2-imino-2-phenylacetamide
CID 18431878
3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
CID 154405896
1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
CID 7308092
(4-fluorophenyl)-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 139878976

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one (CID 135700385) is (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one is [H]/N=C(C(/C(=O)c1ccccc1)=C(/O)c1ccccc1)\c1nonc1C.
What is the InChIKey of (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one?
The InChIKey is KTKKCYUBKVUJPM-MBJQRLBQSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12-17(22-25-21-12)16(20)15(18(23)13-8-4-2-5-9-13)19(24)14-10-6-3-7-11-14/h2-11,20,23H,1H3/b18-15-,20-16-.
What are the key properties of (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one?
(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one has a molecular weight of 333.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 135700385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).