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

C23H30ClNO4 — CID 6479654

IUPAC(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
InChIInChI=1S/C23H30ClNO4/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/h6-9,14,18,26H,1-5,10-13,15-16H2,(H,28,29)/b20-14-
InChIKeyXWMHHMXKNMXGDP-ZHZULCJRSA-N
MW419.95 g/mol
LogP4.64
Rot. Bonds7

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

(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 6479654) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID6479654
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
InChIInChI=1S/C23H30ClNO4/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/h6-9,14,18,26H,1-5,10-13,15-16H2,(H,28,29)/b20-14-
InChIKeyXWMHHMXKNMXGDP-ZHZULCJRSA-N
XLogP4.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.64
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-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 6479654) is (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-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-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is XWMHHMXKNMXGDP-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H30ClNO4/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/h6-9,14,18,26H,1-5,10-13,15-16H2,(H,28,29)/b20-14-.
What are the key properties of (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 419.95 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 6479654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).