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

C31H35NO8 — CID 68506107

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

3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68506107) has the molecular formula C31H35NO8 and a molecular weight of 549.62 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 68506107
• Molecular Formula: C31H35NO8
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.24
• IUPAC Name: 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCc2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C31H35NO8/c1-37-28-9-3-2-7-25(28)21-38-16-5-17-39-26-12-10-23(11-13-26)27-14-15-32(31(35)36)19-29(27)40-20-22-6-4-8-24(18-22)30(33)34/h2-4,6-13,18,27,29H,5,14-17,19-21H2,1H3,(H,33,34)(H,35,36)
• InChIKey: ZRAQEPBDSAOIEC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68506107) is 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCc2cccc(C(=O)O)c2)cc1.

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

The InChIKey is ZRAQEPBDSAOIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO8/c1-37-28-9-3-2-7-25(28)21-38-16-5-17-39-26-12-10-23(11-13-26)27-14-15-32(31(35)36)19-29(27)40-20-22-6-4-8-24(18-22)30(33)34/h2-4,6-13,18,27,29H,5,14-17,19-21H2,1H3,(H,33,34)(H,35,36).

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

3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 549.62 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68506107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).