bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper

C36H34CuN2O8 — CID 11814456

IUPACbis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper
SMILESCCO/C(O)=C(\C(=O)Nc1ccccc1)C(=O)c1ccccc1.CCO/C(O)=C(\C(=O)Nc1ccccc1)C(=O)c1ccccc1.[Cu]
InChIInChI=1S/2C18H17NO4.Cu/c2*1-2-23-18(22)15(16(20)13-9-5-3-6-10-13)17(21)19-14-11-7-4-8-12-14;/h2*3-12,22H,2H2,1H3,(H,19,21);/b2*18-15-;
InChIKeyHEGGHNOJAQJXMM-SCQCTDIZSA-N
MW686.22 g/mol
LogP6.63
Rot. Bonds12

About bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper

bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper (PubChem CID 11814456) has the molecular formula C36H34CuN2O8 and a molecular weight of 686.22 g/mol. Its IUPAC name is bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper.

Molecular Properties

Compound Namebis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper
PubChem CID11814456
Molecular FormulaC36H34CuN2O8
Molecular Weight686.22 g/mol
Exact Mass685.16
IUPAC Namebis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper
SMILESCCO/C(O)=C(\C(=O)Nc1ccccc1)C(=O)c1ccccc1.CCO/C(O)=C(\C(=O)Nc1ccccc1)C(=O)c1ccccc1.[Cu]
InChIInChI=1S/2C18H17NO4.Cu/c2*1-2-23-18(22)15(16(20)13-9-5-3-6-10-13)17(21)19-14-11-7-4-8-12-14;/h2*3-12,22H,2H2,1H3,(H,19,21);/b2*18-15-;
InChIKeyHEGGHNOJAQJXMM-SCQCTDIZSA-N
XLogP6.63
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.22
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
(2E)-N'-(4-chlorophenyl)-2-[dimethylamino(ethoxy)methylidene]-N-phenylpropanediamide
CID 134921217
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
1-carbamoyl-3-(phenylcarbamoyl)urea;diethyl carbonate
CID 161323635
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
benzamide;3-ethoxy-3-oxopropanoic acid
CID 174904101
ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate
CID 134974701
2-[bis(methylsulfanyl)methylidene]-3-oxo-N-phenylbutanamide
CID 15686673
ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
CID 146674628

Frequently Asked Questions

What is the IUPAC name of bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper?
The IUPAC name of bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper (CID 11814456) is bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper.
What is the SMILES notation for bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper?
The canonical SMILES for bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper is CCO/C(O)=C(\C(=O)Nc1ccccc1)C(=O)c1ccccc1.CCO/C(O)=C(\C(=O)Nc1ccccc1)C(=O)c1ccccc1.[Cu].
What is the InChIKey of bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper?
The InChIKey is HEGGHNOJAQJXMM-SCQCTDIZSA-N. The full InChI is InChI=1S/2C18H17NO4.Cu/c2*1-2-23-18(22)15(16(20)13-9-5-3-6-10-13)17(21)19-14-11-7-4-8-12-14;/h2*3-12,22H,2H2,1H3,(H,19,21);/b2*18-15-;.
What are the key properties of bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper?
bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper has a molecular weight of 686.22 g/mol, XLogP of 6.63, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-2-benzoyl-3-ethoxy-3-hydroxy-N-phenylprop-2-enamide);copper is sourced from PubChem (CID 11814456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).