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

C35H45NO8 — CID 68501015

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

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid (PubChem CID 68501015) has the molecular formula C35H45NO8 and a molecular weight of 607.74 g/mol. Its IUPAC name is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 68501015
• Molecular Formula: C35H45NO8
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.31
• IUPAC Name: 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCOc1cc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C
• InChI: InChI=1S/C35H45NO8/c1-26-10-11-27(22-33(26)43-21-6-18-39-2)24-44-34-23-36(35(37)38)17-16-31(34)28-12-14-30(15-13-28)42-20-7-19-41-25-29-8-4-5-9-32(29)40-3/h4-5,8-15,22,31,34H,6-7,16-21,23-25H2,1-3H3,(H,37,38)
• InChIKey: VOTPSSPMVICRHT-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid (CID 68501015) is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid is COCCCOc1cc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)ccc1C.

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

The InChIKey is VOTPSSPMVICRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO8/c1-26-10-11-27(22-33(26)43-21-6-18-39-2)24-44-34-23-36(35(37)38)17-16-31(34)28-12-14-30(15-13-28)42-20-7-19-41-25-29-8-4-5-9-32(29)40-3/h4-5,8-15,22,31,34H,6-7,16-21,23-25H2,1-3H3,(H,37,38).

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

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 607.74 g/mol, XLogP of 6.46, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68501015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).