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

C36H43NO3 — CID 86759769

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

ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate (PubChem CID 86759769) has the molecular formula C36H43NO3 and a molecular weight of 537.74 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
• PubChem CID: 86759769
• Molecular Formula: C36H43NO3
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.32
• IUPAC Name: ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
• SMILES: CCCCCc1ccc(CCCn2c(C)ccc2-c2ccc(O[C@H](Cc3ccccc3)C(=O)OCC)cc2)cc1
• InChI: InChI=1S/C36H43NO3/c1-4-6-8-12-29-17-19-30(20-18-29)15-11-26-37-28(3)16-25-34(37)32-21-23-33(24-22-32)40-35(36(38)39-5-2)27-31-13-9-7-10-14-31/h7,9-10,13-14,16-25,35H,4-6,8,11-12,15,26-27H2,1-3H3/t35-/m1/s1
• InChIKey: VZZWBYSUBUCZSP-PGUFJCEWSA-N
• XLogP: 8.38
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	8.38
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 ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate?

The IUPAC name of ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate (CID 86759769) is ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate.

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

The canonical SMILES for ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate is CCCCCc1ccc(CCCn2c(C)ccc2-c2ccc(O[C@H](Cc3ccccc3)C(=O)OCC)cc2)cc1.

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

The InChIKey is VZZWBYSUBUCZSP-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H43NO3/c1-4-6-8-12-29-17-19-30(20-18-29)15-11-26-37-28(3)16-25-34(37)32-21-23-33(24-22-32)40-35(36(38)39-5-2)27-31-13-9-7-10-14-31/h7,9-10,13-14,16-25,35H,4-6,8,11-12,15,26-27H2,1-3H3/t35-/m1/s1.

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

ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate has a molecular weight of 537.74 g/mol, XLogP of 8.38, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate is sourced from PubChem (CID 86759769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).