3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate

C41H63NO7 — CID 118371396

About 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate

3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate (PubChem CID 118371396) has the molecular formula C41H63NO7 and a molecular weight of 681.96 g/mol. Its IUPAC name is 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate
• PubChem CID: 118371396
• Molecular Formula: C41H63NO7
• Molecular Weight: 681.96 g/mol
• Exact Mass: 681.46
• IUPAC Name: 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate
• SMILES: CCCCCC[C@H](CCCCCCCCCCC(=O)OCCCc1ccc(C)cc1)OC(=O)COCC(=O)OCCCc1ccc(N)cc1
• InChI: InChI=1S/C41H63NO7/c1-3-4-5-12-19-38(49-41(45)33-46-32-40(44)48-31-16-18-36-26-28-37(42)29-27-36)20-13-10-8-6-7-9-11-14-21-39(43)47-30-15-17-35-24-22-34(2)23-25-35/h22-29,38H,3-21,30-33,42H2,1-2H3/t38-/m1/s1
• InChIKey: HUJLNFKGNZWENB-KXQOOQHDSA-N
• XLogP: 9.03
• TPSA: 114.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.96
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate?

The IUPAC name of 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate (CID 118371396) is 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate.

What is the SMILES notation for 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate?

The canonical SMILES for 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate is CCCCCC[C@H](CCCCCCCCCCC(=O)OCCCc1ccc(C)cc1)OC(=O)COCC(=O)OCCCc1ccc(N)cc1.

What is the InChIKey of 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate?

The InChIKey is HUJLNFKGNZWENB-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H63NO7/c1-3-4-5-12-19-38(49-41(45)33-46-32-40(44)48-31-16-18-36-26-28-37(42)29-27-36)20-13-10-8-6-7-9-11-14-21-39(43)47-30-15-17-35-24-22-34(2)23-25-35/h22-29,38H,3-21,30-33,42H2,1-2H3/t38-/m1/s1.

What are the key properties of 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate?

3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate has a molecular weight of 681.96 g/mol, XLogP of 9.03, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)propyl (12R)-12-[2-[2-[3-(4-aminophenyl)propoxy]-2-oxoethoxy]acetyl]oxyoctadecanoate is sourced from PubChem (CID 118371396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).