4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid

C23H24ClNO4 — CID 514098

IUPAC4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24ClNO4/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)
InChIKeyDGJZJCIAWLMRBY-UHFFFAOYSA-N
MW413.90 g/mol
LogP4.26
Rot. Bonds7

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

4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 514098) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID514098
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H24ClNO4/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)
InChIKeyDGJZJCIAWLMRBY-UHFFFAOYSA-N
XLogP4.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 54.26
H-Bond Donors ≤ 52
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'}

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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-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-3-piperidyl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 5271787
(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
(Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,4-dihydroxybut-2-enoic acid
CID 127045407
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 514098) is 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)C(O)=CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is DGJZJCIAWLMRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/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).
What are the key properties of 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 413.90 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 514098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).