2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride

C32H42ClNO4 — CID 67722853

About 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride (PubChem CID 67722853) has the molecular formula C32H42ClNO4 and a molecular weight of 540.14 g/mol. Its IUPAC name is 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride
• PubChem CID: 67722853
• Molecular Formula: C32H42ClNO4
• Molecular Weight: 540.14 g/mol
• Exact Mass: 539.28
• IUPAC Name: 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride
• SMILES: CC(C(=O)O)C1(C)C=CC(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)=CC1.Cl
• InChI: InChI=1S/C32H41NO4.ClH/c1-24(30(35)36)31(2)19-15-25(16-20-31)29(34)14-9-21-33-22-17-28(18-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-16,19,24,28-29,34,37H,9,14,17-18,20-23H2,1-2H3,(H,35,36);1H
• InChIKey: JGWKTPFIGLAFCW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.14
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride?

The IUPAC name of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride (CID 67722853) is 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride?

The canonical SMILES for 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride is CC(C(=O)O)C1(C)C=CC(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)=CC1.Cl.

What is the InChIKey of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride?

The InChIKey is JGWKTPFIGLAFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO4.ClH/c1-24(30(35)36)31(2)19-15-25(16-20-31)29(34)14-9-21-33-22-17-28(18-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-16,19,24,28-29,34,37H,9,14,17-18,20-23H2,1-2H3,(H,35,36);1H.

What are the key properties of 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride?

2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride has a molecular weight of 540.14 g/mol, XLogP of 5.81, 10 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-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-1-methylcyclohexa-2,4-dien-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 67722853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).