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

C23H22ClMgNO4 — CID 53326350

IUPACmagnesium (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.[Mg+2]
InChIInChI=1S/C23H24ClNO4.Mg/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-;
InChIKeyJAZHKINYSNSVNB-VSOKSMTPSA-L
MW436.19 g/mol
LogP1.35
Rot. Bonds7

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

magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate (PubChem CID 53326350) has the molecular formula C23H22ClMgNO4 and a molecular weight of 436.19 g/mol. Its IUPAC name is magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate.

Molecular Properties

Compound Namemagnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate
PubChem CID53326350
Molecular FormulaC23H22ClMgNO4
Molecular Weight436.19 g/mol
Exact Mass435.11
IUPAC Namemagnesium (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.[Mg+2]
InChIInChI=1S/C23H24ClNO4.Mg/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-;
InChIKeyJAZHKINYSNSVNB-VSOKSMTPSA-L
XLogP1.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.19
LogP ≤ 51.35
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'}

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

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Launch Full Analysis

Related Compounds

(2z)-4-[1-Benzyl-4-(4-Chlorobenzyl)piperidin-4-Yl]-2-Hydroxy-4-Oxobut-2-Enoic Acid
CID 6479291
(Z)-4-[4-[(4-Chlorophenyl)methyl]-1-(Cyclohexylmethyl)piperidin-4-Yl]-2-Oxidanyl-4-Oxidanylidene-But-2-Enoic Acid
CID 6479654
(Z)-4-[1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 9931569
(Z)-4-[1,4-bis[(4-chlorophenyl)methyl]-4-piperidyl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 6479655
zinc (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate
CID 70692986
(1-Benzyl-piperidin-4-yl)-(4-chloro-phenyl)-methanone
CID 24747050
methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
CID 162624723
(Z)-4-[(3S)-1-benzyl-3-[(4-chlorophenyl)methyl]piperidin-1-ium-3-yl]-1-hydroxy-1,4-dioxobut-2-en-2-olate
CID 72200823
L-742001 Hydrochloride
CID 71779114
methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
CID 162624722
methyl (Z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
CID 162624724
methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
CID 162624726

Frequently Asked Questions

What is the IUPAC name of magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate?
The IUPAC name of magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate (CID 53326350) is magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate.
What is the SMILES notation for magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate?
The canonical SMILES for magnesium (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.[Mg+2].
What is the InChIKey of magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate?
The InChIKey is JAZHKINYSNSVNB-VSOKSMTPSA-L. The full InChI is InChI=1S/C23H24ClNO4.Mg/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 magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate?
magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate has a molecular weight of 436.19 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate is sourced from PubChem (CID 53326350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).