sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate

C33H36NNaO3 — CID 86759771

About sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate

sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate (PubChem CID 86759771) has the molecular formula C33H36NNaO3 and a molecular weight of 517.65 g/mol. Its IUPAC name is sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate.

Molecular Properties

• Compound Name: sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
• PubChem CID: 86759771
• Molecular Formula: C33H36NNaO3
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.26
• IUPAC Name: sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
• SMILES: CCCCCc1ccc(CCn2c(C)ccc2-c2ccc(O[C@H](Cc3ccccc3)C(=O)[O-])cc2)cc1.[Na+]
• InChI: InChI=1S/C33H37NO3.Na/c1-3-4-6-9-26-13-15-27(16-14-26)22-23-34-25(2)12-21-31(34)29-17-19-30(20-18-29)37-32(33(35)36)24-28-10-7-5-8-11-28;/h5,7-8,10-21,32H,3-4,6,9,22-24H2,1-2H3,(H,35,36);/q;+1/p-1/t32-;/m1./s1
• InChIKey: HCFGSNVLOCGWIX-RYWNGCACSA-M
• XLogP: 3.18
• TPSA: 54.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?

The IUPAC name of sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate (CID 86759771) is sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate.

What is the SMILES notation for sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?

The canonical SMILES for sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate is CCCCCc1ccc(CCn2c(C)ccc2-c2ccc(O[C@H](Cc3ccccc3)C(=O)[O-])cc2)cc1.[Na+].

What is the InChIKey of sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?

The InChIKey is HCFGSNVLOCGWIX-RYWNGCACSA-M. The full InChI is InChI=1S/C33H37NO3.Na/c1-3-4-6-9-26-13-15-27(16-14-26)22-23-34-25(2)12-21-31(34)29-17-19-30(20-18-29)37-32(33(35)36)24-28-10-7-5-8-11-28;/h5,7-8,10-21,32H,3-4,6,9,22-24H2,1-2H3,(H,35,36);/q;+1/p-1/t32-;/m1./s1.

What are the key properties of sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?

sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate has a molecular weight of 517.65 g/mol, XLogP of 3.18, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate is sourced from PubChem (CID 86759771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).