methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate

C24H25Cl2NO4 — CID 162639261

IUPACmethyl (Z)-4-[1-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
InChIKeyGMZJWPXYPZTVQT-STZFKDTASA-N
MW462.37 g/mol
LogP5.00
Rot. Bonds7

About methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate

methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 162639261) has the molecular formula C24H25Cl2NO4 and a molecular weight of 462.37 g/mol. Its IUPAC name is methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate
PubChem CID162639261
Molecular FormulaC24H25Cl2NO4
Molecular Weight462.37 g/mol
Exact Mass461.12
IUPAC Namemethyl (Z)-4-[1-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
InChIKeyGMZJWPXYPZTVQT-STZFKDTASA-N
XLogP5.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.00
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-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-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
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
magnesium (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxido-4-oxobut-2-enoate
CID 53326350
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 methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate (CID 162639261) is methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is GMZJWPXYPZTVQT-STZFKDTASA-N. The full InChI is InChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-.
What are the key properties of methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 462.37 g/mol, XLogP of 5.00, 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-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 162639261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).