zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate

C23H22ClNO4Zn — CID 70692986

IUPACzinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate
SMILESO=C([O-])/C([O-])=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.[Zn+2]
InChIInChI=1S/C23H24ClNO4.Zn/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18;/h1-9,14,26H,10-13,15-16H2,(H,28,29);/q;+2/p-2/b20-14-;
InChIKeyXPFIJVVKVSTJNV-VSOKSMTPSA-L
MW477.28 g/mol
LogP1.73
Rot. Bonds7

About zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate

zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate (PubChem CID 70692986) has the molecular formula C23H22ClNO4Zn and a molecular weight of 477.28 g/mol. Its IUPAC name is zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate.

Molecular Properties

Compound Namezinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate
PubChem CID70692986
Molecular FormulaC23H22ClNO4Zn
Molecular Weight477.28 g/mol
Exact Mass475.05
IUPAC Namezinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate
SMILESO=C([O-])/C([O-])=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.[Zn+2]
InChIInChI=1S/C23H24ClNO4.Zn/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18;/h1-9,14,26H,10-13,15-16H2,(H,28,29);/q;+2/p-2/b20-14-;
InChIKeyXPFIJVVKVSTJNV-VSOKSMTPSA-L
XLogP1.73
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate?
The IUPAC name of zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate (CID 70692986) is zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate.
What is the SMILES notation for zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate?
The canonical SMILES for zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate is O=C([O-])/C([O-])=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.[Zn+2].
What is the InChIKey of zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate?
The InChIKey is XPFIJVVKVSTJNV-VSOKSMTPSA-L. The full InChI is InChI=1S/C23H24ClNO4.Zn/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18;/h1-9,14,26H,10-13,15-16H2,(H,28,29);/q;+2/p-2/b20-14-;.
What are the key properties of zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate?
zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate has a molecular weight of 477.28 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate is sourced from PubChem (CID 70692986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).