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

C23H23Cl2NO4 — CID 6479655

IUPAC(Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H23Cl2NO4/c24-18-5-1-16(2-6-18)14-23(21(28)13-20(27)22(29)30)9-11-26(12-10-23)15-17-3-7-19(25)8-4-17/h1-8,13,27H,9-12,14-15H2,(H,29,30)/b20-13-
InChIKeyHJGKFMWWLXXTPM-MOSHPQCFSA-N
MW448.35 g/mol
LogP4.91
Rot. Bonds7

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

(Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 6479655) has the molecular formula C23H23Cl2NO4 and a molecular weight of 448.35 g/mol. Its IUPAC name is (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID6479655
Molecular FormulaC23H23Cl2NO4
Molecular Weight448.35 g/mol
Exact Mass447.10
IUPAC Name(Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H23Cl2NO4/c24-18-5-1-16(2-6-18)14-23(21(28)13-20(27)22(29)30)9-11-26(12-10-23)15-17-3-7-19(25)8-4-17/h1-8,13,27H,9-12,14-15H2,(H,29,30)/b20-13-
InChIKeyHJGKFMWWLXXTPM-MOSHPQCFSA-N
XLogP4.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 6479655) is (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is HJGKFMWWLXXTPM-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H23Cl2NO4/c24-18-5-1-16(2-6-18)14-23(21(28)13-20(27)22(29)30)9-11-26(12-10-23)15-17-3-7-19(25)8-4-17/h1-8,13,27H,9-12,14-15H2,(H,29,30)/b20-13-.
What are the key properties of (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 448.35 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1,4-bis[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 6479655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).