4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate

C19H13N3O5 — CID 53289551

IUPAC4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate
SMILESCOc1ccc([N+]2=NOC(=O)/C2=C\c2nc(-c3ccccc3)oc2[O-])cc1
InChIInChI=1S/C19H13N3O5/c1-25-14-9-7-13(8-10-14)22-16(19(24)27-21-22)11-15-18(23)26-17(20-15)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyGBMZKTXQHTXHEN-UHFFFAOYSA-N
MW363.33 g/mol
LogP3.03
Rot. Bonds4

About 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate

4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate (PubChem CID 53289551) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate.

Molecular Properties

Compound Name4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate
PubChem CID53289551
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate
SMILESCOc1ccc([N+]2=NOC(=O)/C2=C\c2nc(-c3ccccc3)oc2[O-])cc1
InChIInChI=1S/C19H13N3O5/c1-25-14-9-7-13(8-10-14)22-16(19(24)27-21-22)11-15-18(23)26-17(20-15)12-5-3-2-4-6-12/h2-11H,1H3
InChIKeyGBMZKTXQHTXHEN-UHFFFAOYSA-N
XLogP3.03
TPSA99.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate
CID 53277529
2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate
CID 177453116
4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate
CID 177472028
4-[8-(4-methoxyphenyl)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-ylidene]-3-(4-methylphenyl)oxadiazol-3-ium-5-one
CID 135455689
2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde
CID 175523717
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
3,4,5-tris(4-methoxyphenyl)-2-phenyl-1,3-oxazol-3-ium
CID 154596514
6-methoxy-2-phenylquinoline-3-carbaldehyde
CID 833679
5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-phenyl-1,3-oxazole
CID 139183533
4-methoxy-N-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzenesulfonamide
CID 20955807
6-methoxy-4-methyl-2-phenyl-1,3-benzoxazole
CID 135041622
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate?
The IUPAC name of 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate (CID 53289551) is 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate.
What is the SMILES notation for 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate?
The canonical SMILES for 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate is COc1ccc([N+]2=NOC(=O)/C2=C\c2nc(-c3ccccc3)oc2[O-])cc1.
What is the InChIKey of 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate?
The InChIKey is GBMZKTXQHTXHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5/c1-25-14-9-7-13(8-10-14)22-16(19(24)27-21-22)11-15-18(23)26-17(20-15)12-5-3-2-4-6-12/h2-11H,1H3.
What are the key properties of 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate?
4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate has a molecular weight of 363.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-(4-methoxyphenyl)-5-oxooxadiazol-3-ium-4-ylidene]methyl]-2-phenyl-1,3-oxazol-5-olate is sourced from PubChem (CID 53289551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).