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

C25H28ClNO4 — CID 162624726

IUPACmethyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C25H28ClNO4/c1-18-5-3-4-6-20(18)17-27-13-11-25(12-14-27,16-19-7-9-21(26)10-8-19)23(29)15-22(28)24(30)31-2/h3-10,15,28H,11-14,16-17H2,1-2H3/b22-15-
InChIKeyPZKMJGGFECCDNI-JCMHNJIXSA-N
MW441.96 g/mol
LogP4.66
Rot. Bonds7

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

methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 162624726) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
PubChem CID162624726
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Namemethyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C25H28ClNO4/c1-18-5-3-4-6-20(18)17-27-13-11-25(12-14-27,16-19-7-9-21(26)10-8-19)23(29)15-22(28)24(30)31-2/h3-10,15,28H,11-14,16-17H2,1-2H3/b22-15-
InChIKeyPZKMJGGFECCDNI-JCMHNJIXSA-N
XLogP4.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.66
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'}

Analyze methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-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 methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (CID 162624726) is methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2C)CC1.
What is the InChIKey of methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is PZKMJGGFECCDNI-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-18-5-3-4-6-20(18)17-27-13-11-25(12-14-27,16-19-7-9-21(26)10-8-19)23(29)15-22(28)24(30)31-2/h3-10,15,28H,11-14,16-17H2,1-2H3/b22-15-.
What are the key properties of methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 441.96 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 162624726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).