2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid

C42H46Cl2N2O8 — CID 25120772

About 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid

2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid (PubChem CID 25120772) has the molecular formula C42H46Cl2N2O8 and a molecular weight of 777.74 g/mol. Its IUPAC name is 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid
• PubChem CID: 25120772
• Molecular Formula: C42H46Cl2N2O8
• Molecular Weight: 777.74 g/mol
• Exact Mass: 776.26
• IUPAC Name: 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid
• SMILES: COCCOc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)ccc1OCc1ccccc1C(=O)O
• InChI: InChI=1S/C42H46Cl2N2O8/c1-27-21-36(43)40(37(44)22-27)53-20-19-51-32-12-8-29(9-13-32)33-15-16-45-24-35(33)41(47)46(31-10-11-31)25-28-7-14-38(39(23-28)52-18-17-50-2)54-26-30-5-3-4-6-34(30)42(48)49/h3-9,12-14,21-23,31,33,35,45H,10-11,15-20,24-26H2,1-2H3,(H,48,49)/t33-,35+/m1/s1
• InChIKey: NUWKINMSIZURRG-OQBISYOISA-N
• XLogP: 7.95
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.74
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid?

The IUPAC name of 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid (CID 25120772) is 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid.

What is the SMILES notation for 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid?

The canonical SMILES for 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid is COCCOc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)ccc1OCc1ccccc1C(=O)O.

What is the InChIKey of 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid?

The InChIKey is NUWKINMSIZURRG-OQBISYOISA-N. The full InChI is InChI=1S/C42H46Cl2N2O8/c1-27-21-36(43)40(37(44)22-27)53-20-19-51-32-12-8-29(9-13-32)33-15-16-45-24-35(33)41(47)46(31-10-11-31)25-28-7-14-38(39(23-28)52-18-17-50-2)54-26-30-5-3-4-6-34(30)42(48)49/h3-9,12-14,21-23,31,33,35,45H,10-11,15-20,24-26H2,1-2H3,(H,48,49)/t33-,35+/m1/s1.

What are the key properties of 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid?

2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 777.74 g/mol, XLogP of 7.95, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-2-(2-methoxyethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 25120772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).