bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper

C34H30Cl4CuF12O12+2 — CID 54727832

IUPACbis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper
SMILES[Cu].[H]/[O+]=C(C(\C(=O)OCC)=C(\C)O)/c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl.[H]/[O+]=C(C(\C(=O)OCC)=C(\C)O)/c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl
InChIInChI=1S/2C17H14Cl2F6O6.Cu/c2*1-3-29-13(28)11(7(2)26)12(27)9-5-4-8(30-16(22,23)14(18)20)6-10(9)31-17(24,25)15(19)21;/h2*4-6,14-15,26H,3H2,1-2H3;/p+2/b2*11-7+;
InChIKeyXNXFCPLRHDCKHA-NVFNPILPSA-P
MW1063.94 g/mol
LogP9.97
Rot. Bonds20

About bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper

bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper (PubChem CID 54727832) has the molecular formula C34H30Cl4CuF12O12+2 and a molecular weight of 1063.94 g/mol. Its IUPAC name is bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper.

Molecular Properties

Compound Namebis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper
PubChem CID54727832
Molecular FormulaC34H30Cl4CuF12O12+2
Molecular Weight1063.94 g/mol
Exact Mass1060.96
IUPAC Namebis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper
SMILES[Cu].[H]/[O+]=C(C(\C(=O)OCC)=C(\C)O)/c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl.[H]/[O+]=C(C(\C(=O)OCC)=C(\C)O)/c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl
InChIInChI=1S/2C17H14Cl2F6O6.Cu/c2*1-3-29-13(28)11(7(2)26)12(27)9-5-4-8(30-16(22,23)14(18)20)6-10(9)31-17(24,25)15(19)21;/h2*4-6,14-15,26H,3H2,1-2H3;/p+2/b2*11-7+;
InChIKeyXNXFCPLRHDCKHA-NVFNPILPSA-P
XLogP9.97
TPSA172.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.94
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzoyl chloride
CID 20530643
ethyl 5-(2-chloro-1,1,2-trifluoroethoxy)-2-methylbenzoate
CID 59543266
2-(2-chloro-1,1,2-trifluoroethoxy)-4-methoxybenzoyl chloride
CID 154248299
2,4-bis(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 162396628
4-[(2R)-2-chloro-1,1,2-trifluoroethoxy]phenol
CID 26596565
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-2-hydroxyphenyl]-2,4-bis(2-chloro-1,1,2-trifluoroethoxy)benzamide
CID 20530645
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate
CID 54698131
2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)aniline
CID 44717352
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
ethyl 4-[2-chloro-4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 118514710
1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea
CID 14425168

Frequently Asked Questions

What is the IUPAC name of bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper?
The IUPAC name of bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper (CID 54727832) is bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper.
What is the SMILES notation for bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper?
The canonical SMILES for bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper is [Cu].[H]/[O+]=C(C(\C(=O)OCC)=C(\C)O)/c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl.[H]/[O+]=C(C(\C(=O)OCC)=C(\C)O)/c1ccc(OC(F)(F)C(F)Cl)cc1OC(F)(F)C(F)Cl.
What is the InChIKey of bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper?
The InChIKey is XNXFCPLRHDCKHA-NVFNPILPSA-P. The full InChI is InChI=1S/2C17H14Cl2F6O6.Cu/c2*1-3-29-13(28)11(7(2)26)12(27)9-5-4-8(30-16(22,23)14(18)20)6-10(9)31-17(24,25)15(19)21;/h2*4-6,14-15,26H,3H2,1-2H3;/p+2/b2*11-7+;.
What are the key properties of bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper?
bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper has a molecular weight of 1063.94 g/mol, XLogP of 9.97, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(E)-1-[2,4-bis(2-chloro-1,1,2-trifluoroethoxy)phenyl]-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]oxidanium);copper is sourced from PubChem (CID 54727832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).