(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid

C23H26ClNO4 — CID 127045407

IUPAC(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26ClNO4/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/h1-9,14,21,26-27H,10-13,15-16H2,(H,28,29)/b20-14-
InChIKeyBIGAFYMXEIPXHP-ZHZULCJRSA-N
MW415.92 g/mol
LogP4.05
Rot. Bonds7

About (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid

(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid (PubChem CID 127045407) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid
PubChem CID127045407
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26ClNO4/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/h1-9,14,21,26-27H,10-13,15-16H2,(H,28,29)/b20-14-
InChIKeyBIGAFYMXEIPXHP-ZHZULCJRSA-N
XLogP4.05
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid with MolForge

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

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-[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
(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid
CID 127045408
L-742001 Hydrochloride
CID 71779114
L-742,001 (hydrochloride)
CID 91939069
(2z)-4-[(3s)-1-Benzyl-3-(4-Chlorobenzyl)piperidin-3-Yl]-2-Hydroxy-4-Oxobut-2-Enoic Acid
CID 60138153
4-[1-Benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobutanoic acid
CID 57519717
4-[1-Benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid
CID 102515549
(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-hydroxy-1,4-dioxobut-2-en-2-olate
CID 164664335
4-(1-Benzyl-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoic acid
CID 514098
4-[1-Benzyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 67417393

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid?
The IUPAC name of (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid (CID 127045407) is (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid is O=C(O)/C(O)=C/C(O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid?
The InChIKey is BIGAFYMXEIPXHP-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H26ClNO4/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/h1-9,14,21,26-27H,10-13,15-16H2,(H,28,29)/b20-14-.
What are the key properties of (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid?
(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid has a molecular weight of 415.92 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid is sourced from PubChem (CID 127045407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).