2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride

C32H44ClNO4 — CID 123133835

About 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride

2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride (PubChem CID 123133835) has the molecular formula C32H44ClNO4 and a molecular weight of 542.16 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride
• PubChem CID: 123133835
• Molecular Formula: C32H44ClNO4
• Molecular Weight: 542.16 g/mol
• Exact Mass: 541.30
• IUPAC Name: 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride
• SMILES: C/C=C\C=C(/C)C(O)(c1ccccc1)C1CCN(CCCC(O)c2ccc(C(C)(C)C(=O)O)cc2)CC1.Cl
• InChI: InChI=1S/C32H43NO4.ClH/c1-5-6-11-24(2)32(37,27-12-8-7-9-13-27)28-19-22-33(23-20-28)21-10-14-29(34)25-15-17-26(18-16-25)31(3,4)30(35)36;/h5-9,11-13,15-18,28-29,34,37H,10,14,19-23H2,1-4H3,(H,35,36);1H/b6-5-,24-11+
• InChIKey: DUOWKYXTRONEJL-DZGGEJQOSA-N
• XLogP: 6.41
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.16
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride?

The IUPAC name of 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride (CID 123133835) is 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride.

What is the SMILES notation for 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride?

The canonical SMILES for 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride is C/C=C\C=C(/C)C(O)(c1ccccc1)C1CCN(CCCC(O)c2ccc(C(C)(C)C(=O)O)cc2)CC1.Cl.

What is the InChIKey of 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride?

The InChIKey is DUOWKYXTRONEJL-DZGGEJQOSA-N. The full InChI is InChI=1S/C32H43NO4.ClH/c1-5-6-11-24(2)32(37,27-12-8-7-9-13-27)28-19-22-33(23-20-28)21-10-14-29(34)25-15-17-26(18-16-25)31(3,4)30(35)36;/h5-9,11-13,15-18,28-29,34,37H,10,14,19-23H2,1-4H3,(H,35,36);1H/b6-5-,24-11+;.

What are the key properties of 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride?

2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride has a molecular weight of 542.16 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-hydroxy-4-[4-[(2E,4Z)-1-hydroxy-2-methyl-1-phenylhexa-2,4-dienyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 123133835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).