(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid

C21H22ClNO3 — CID 10177259

IUPAC(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClNO3/c22-18-9-7-17(8-10-18)21(26)12-14-23(15-13-21)19(20(24)25)11-6-16-4-2-1-3-5-16/h1-11,19,26H,12-15H2,(H,24,25)/b11-6+
InChIKeyFWJCKSRJBLYXEO-IZZDOVSWSA-N
MW371.86 g/mol
LogP3.79
Rot. Bonds5

About (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid

(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid (PubChem CID 10177259) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid
PubChem CID10177259
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClNO3/c22-18-9-7-17(8-10-18)21(26)12-14-23(15-13-21)19(20(24)25)11-6-16-4-2-1-3-5-16/h1-11,19,26H,12-15H2,(H,24,25)/b11-6+
InChIKeyFWJCKSRJBLYXEO-IZZDOVSWSA-N
XLogP3.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid (CID 10177259) is (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid is O=C(O)C(/C=C/c1ccccc1)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid?
The InChIKey is FWJCKSRJBLYXEO-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-18-9-7-17(8-10-18)21(26)12-14-23(15-13-21)19(20(24)25)11-6-16-4-2-1-3-5-16/h1-11,19,26H,12-15H2,(H,24,25)/b11-6+.
What are the key properties of (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid?
(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid has a molecular weight of 371.86 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid is sourced from PubChem (CID 10177259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).