copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate

C22H20CuN2O4 — CID 139126174

IUPACcopper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Cu+2]
InChIInChI=1S/C17H13N2O2.C5H8O2.Cu/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15;1-4(6)3-5(2)7;/h2-11H,1H3;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyVIFLMKWKZKBPDE-LWFKIUJUSA-M
MW439.96 g/mol
LogP2.67
Rot. Bonds4

About copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate

copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate (PubChem CID 139126174) has the molecular formula C22H20CuN2O4 and a molecular weight of 439.96 g/mol. Its IUPAC name is copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Namecopper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate
PubChem CID139126174
Molecular FormulaC22H20CuN2O4
Molecular Weight439.96 g/mol
Exact Mass439.07
IUPAC Namecopper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Cu+2]
InChIInChI=1S/C17H13N2O2.C5H8O2.Cu/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15;1-4(6)3-5(2)7;/h2-11H,1H3;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;
InChIKeyVIFLMKWKZKBPDE-LWFKIUJUSA-M
XLogP2.67
TPSA92.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
CID 6070576
1-(4-Methoxycarbonyl-benzyl)-pyridinium
CID 23724200
4-(5-Ethylpyridin-2-yl)benzoic acid
CID 647467
4-(5-Propylpyridin-2-yl)benzoic acid
CID 766037
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
Methyl N-methylindole-6-carboxylate
CID 639843
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid ethyl ester
CID 44373103
Methyl 4-(2-methyl-4-pyridin-3-ylphenyl)benzoate
CID 44533186
isopropyl 4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484871
(4-methylphenyl)({[(E)-phenyl(pyridin-4-yl)methylidene]amino}oxy)methanone
CID 9665232

Frequently Asked Questions

What is the IUPAC name of copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate?
The IUPAC name of copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate (CID 139126174) is copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate.
What is the SMILES notation for copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate?
The canonical SMILES for copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate is CC(=O)/C=C(/C)[O-].COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Cu+2].
What is the InChIKey of copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate?
The InChIKey is VIFLMKWKZKBPDE-LWFKIUJUSA-M. The full InChI is InChI=1S/C17H13N2O2.C5H8O2.Cu/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15;1-4(6)3-5(2)7;/h2-11H,1H3;3,6H,1-2H3;/q-1;;+2/p-1/b;4-3-;.
What are the key properties of copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate?
copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate has a molecular weight of 439.96 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methyl 4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]benzoate;(Z)-4-oxopent-2-en-2-olate is sourced from PubChem (CID 139126174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).