4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid

C32H39NO9S — CID 87477853

About 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid (PubChem CID 87477853) has the molecular formula C32H39NO9S and a molecular weight of 613.73 g/mol. Its IUPAC name is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid
• PubChem CID: 87477853
• Molecular Formula: C32H39NO9S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.23
• IUPAC Name: 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCCOS(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H39NO9S/c1-24-8-14-28(15-9-24)43(36,37)42-21-20-41-31-22-33(32(34)35)17-16-29(31)25-10-12-27(13-11-25)40-19-5-18-39-23-26-6-3-4-7-30(26)38-2/h3-4,6-15,29,31H,5,16-23H2,1-2H3,(H,34,35)
• InChIKey: XYAQCLDQRCFYDT-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid (CID 87477853) is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCCOS(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid?

The InChIKey is XYAQCLDQRCFYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO9S/c1-24-8-14-28(15-9-24)43(36,37)42-21-20-41-31-22-33(32(34)35)17-16-29(31)25-10-12-27(13-11-25)40-19-5-18-39-23-26-6-3-4-7-30(26)38-2/h3-4,6-15,29,31H,5,16-23H2,1-2H3,(H,34,35).

What are the key properties of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid?

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid has a molecular weight of 613.73 g/mol, XLogP of 5.25, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-(4-methylphenyl)sulfonyloxyethoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 87477853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).