copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole

C43H28CuN4O5 — CID 58672170

IUPACcopper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole
SMILES[Cu+2].c1ccc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)cc1.c1ccc(O/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H15N2O2.C21H13N2O3.Cu/c1-2-8-15(9-3-1)14-16(21-23-17-10-4-6-12-19(17)25-21)22-24-18-11-5-7-13-20(18)26-22;1-2-8-14(9-3-1)24-19(20-22-15-10-4-6-12-17(15)25-20)21-23-16-11-5-7-13-18(16)26-21;/h1-13H,14H2;1-13H;/q2*-1;+2/b21-16+;20-19-;
InChIKeyOVSZBGBNQWXEEK-RBJNAIQXSA-N
MW744.27 g/mol
LogP11.47
Rot. Bonds6

About copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole

copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole (PubChem CID 58672170) has the molecular formula C43H28CuN4O5 and a molecular weight of 744.27 g/mol. Its IUPAC name is copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole.

Molecular Properties

Compound Namecopper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole
PubChem CID58672170
Molecular FormulaC43H28CuN4O5
Molecular Weight744.27 g/mol
Exact Mass743.14
IUPAC Namecopper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole
SMILES[Cu+2].c1ccc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)cc1.c1ccc(O/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H15N2O2.C21H13N2O3.Cu/c1-2-8-15(9-3-1)14-16(21-23-17-10-4-6-12-19(17)25-21)22-24-18-11-5-7-13-20(18)26-22;1-2-8-14(9-3-1)24-19(20-22-15-10-4-6-12-17(15)25-20)21-23-16-11-5-7-13-18(16)26-21;/h1-13H,14H2;1-13H;/q2*-1;+2/b21-16+;20-19-;
InChIKeyOVSZBGBNQWXEEK-RBJNAIQXSA-N
XLogP11.47
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.27
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole?
The IUPAC name of copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole (CID 58672170) is copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole.
What is the SMILES notation for copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole?
The canonical SMILES for copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole is [Cu+2].c1ccc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)cc1.c1ccc(O/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)cc1.
What is the InChIKey of copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole?
The InChIKey is OVSZBGBNQWXEEK-RBJNAIQXSA-N. The full InChI is InChI=1S/C22H15N2O2.C21H13N2O3.Cu/c1-2-8-15(9-3-1)14-16(21-23-17-10-4-6-12-19(17)25-21)22-24-18-11-5-7-13-20(18)26-22;1-2-8-14(9-3-1)24-19(20-22-15-10-4-6-12-17(15)25-20)21-23-16-11-5-7-13-18(16)26-21;/h1-13H,14H2;1-13H;/q2*-1;+2/b21-16+;20-19-;.
What are the key properties of copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole?
copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole has a molecular weight of 744.27 g/mol, XLogP of 11.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole is sourced from PubChem (CID 58672170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).