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

C24H26ClNO4 — CID 162624722

IUPACmethyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-
InChIKeyQGXILXUBWNCVNY-QNGOZBTKSA-N
MW427.93 g/mol
LogP4.35
Rot. Bonds7

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

methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 162624722) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
PubChem CID162624722
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Namemethyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-
InChIKeyQGXILXUBWNCVNY-QNGOZBTKSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (CID 162624722) is methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is QGXILXUBWNCVNY-QNGOZBTKSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-.
What are the key properties of methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 427.93 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 162624722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).