copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole

C44H27Cl2CuF3N6O4 — CID 58672208

IUPACcopper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole
SMILESCc1cnc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)c(Cl)c1.FC(F)(F)c1cnc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)c(Cl)c1.[Cu+2]
InChIInChI=1S/C22H12ClF3N3O2.C22H15ClN3O2.Cu/c23-14-9-12(22(24,25)26)11-27-17(14)10-13(20-28-15-5-1-3-7-18(15)30-20)21-29-16-6-2-4-8-19(16)31-21;1-13-10-15(23)18(24-12-13)11-14(21-25-16-6-2-4-8-19(16)27-21)22-26-17-7-3-5-9-20(17)28-22;/h1-9,11H,10H2;2-10,12H,11H2,1H3;/q2*-1;+2/b20-13+;21-14+;
InChIKeyXQHADECJGJRHDZ-ZZTPDZOVSA-N
MW895.18 g/mol
LogP13.10
Rot. Bonds6

About copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole

copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole (PubChem CID 58672208) has the molecular formula C44H27Cl2CuF3N6O4 and a molecular weight of 895.18 g/mol. Its IUPAC name is copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Namecopper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole
PubChem CID58672208
Molecular FormulaC44H27Cl2CuF3N6O4
Molecular Weight895.18 g/mol
Exact Mass893.07
IUPAC Namecopper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole
SMILESCc1cnc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)c(Cl)c1.FC(F)(F)c1cnc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)c(Cl)c1.[Cu+2]
InChIInChI=1S/C22H12ClF3N3O2.C22H15ClN3O2.Cu/c23-14-9-12(22(24,25)26)11-27-17(14)10-13(20-28-15-5-1-3-7-18(15)30-20)21-29-16-6-2-4-8-19(16)31-21;1-13-10-15(23)18(24-12-13)11-14(21-25-16-6-2-4-8-19(16)27-21)22-26-17-7-3-5-9-20(17)28-22;/h1-9,11H,10H2;2-10,12H,11H2,1H3;/q2*-1;+2/b20-13+;21-14+;
InChIKeyXQHADECJGJRHDZ-ZZTPDZOVSA-N
XLogP13.10
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.18
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole with MolForge

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Related Compounds

copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)propyl]-1,3-benzoxazole)
CID 58672156
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole)
CID 58672116
copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)heptadecyl]-1,3-benzoxazole;2-[1-(1,3-benzoxazol-3-id-2-ylidene)heptadecyl]-1,3-benzoxazole
CID 58672178
3-chloro-2-[2-(2-chlorophenyl)ethyl]-5-(trifluoromethyl)pyridine
CID 134966661
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-phenylethanamine
CID 63196526
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
CID 91664064
2-(benzenesulfonylmethyl)-3-chloro-5-(trifluoromethyl)pyridine
CID 1475890
3-chloro-2-(2-chloro-3-methoxypropyl)-5-(trifluoromethyl)pyridine
CID 63205098
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(1-phenylethyl)acetamide
CID 3848305
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-benzimidazole
CID 71299224
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide
CID 86732539
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22485067

Frequently Asked Questions

What is the IUPAC name of copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole?
The IUPAC name of copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole (CID 58672208) is copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole.
What is the SMILES notation for copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole?
The canonical SMILES for copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole is Cc1cnc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)c(Cl)c1.FC(F)(F)c1cnc(C/C(=C2/[N-]c3ccccc3O2)c2nc3ccccc3o2)c(Cl)c1.[Cu+2].
What is the InChIKey of copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole?
The InChIKey is XQHADECJGJRHDZ-ZZTPDZOVSA-N. The full InChI is InChI=1S/C22H12ClF3N3O2.C22H15ClN3O2.Cu/c23-14-9-12(22(24,25)26)11-27-17(14)10-13(20-28-15-5-1-3-7-18(15)30-20)21-29-16-6-2-4-8-19(16)31-21;1-13-10-15(23)18(24-12-13)11-14(21-25-16-6-2-4-8-19(16)27-21)22-26-17-7-3-5-9-20(17)28-22;/h1-9,11H,10H2;2-10,12H,11H2,1H3;/q2*-1;+2/b20-13+;21-14+;.
What are the key properties of copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole?
copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole has a molecular weight of 895.18 g/mol, XLogP of 13.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-(3-chloro-5-methyl-2-pyridinyl)ethyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,3-benzoxazole is sourced from PubChem (CID 58672208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).