4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate

C40H62N2O6 — CID 118371398

About 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate

4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate (PubChem CID 118371398) has the molecular formula C40H62N2O6 and a molecular weight of 666.94 g/mol. Its IUPAC name is 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate
• PubChem CID: 118371398
• Molecular Formula: C40H62N2O6
• Molecular Weight: 666.94 g/mol
• Exact Mass: 666.46
• IUPAC Name: 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate
• SMILES: CCCCCC[C@H](CCCCCCCCCCC(=O)OCCCc1ccc(N)cc1)OC(=O)CCC(=O)OCCCc1ccc(N)cc1
• InChI: InChI=1S/C40H62N2O6/c1-2-3-4-11-18-37(48-40(45)30-29-39(44)47-32-15-17-34-23-27-36(42)28-24-34)19-12-9-7-5-6-8-10-13-20-38(43)46-31-14-16-33-21-25-35(41)26-22-33/h21-28,37H,2-20,29-32,41-42H2,1H3/t37-/m1/s1
• InChIKey: VSCAIHZJPXPYJZ-DIPNUNPCSA-N
• XLogP: 9.07
• TPSA: 130.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.94
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
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 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate?

The IUPAC name of 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate (CID 118371398) is 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate.

What is the SMILES notation for 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate?

The canonical SMILES for 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate is CCCCCC[C@H](CCCCCCCCCCC(=O)OCCCc1ccc(N)cc1)OC(=O)CCC(=O)OCCCc1ccc(N)cc1.

What is the InChIKey of 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate?

The InChIKey is VSCAIHZJPXPYJZ-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H62N2O6/c1-2-3-4-11-18-37(48-40(45)30-29-39(44)47-32-15-17-34-23-27-36(42)28-24-34)19-12-9-7-5-6-8-10-13-20-38(43)46-31-14-16-33-21-25-35(41)26-22-33/h21-28,37H,2-20,29-32,41-42H2,1H3/t37-/m1/s1.

What are the key properties of 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate?

4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate has a molecular weight of 666.94 g/mol, XLogP of 9.07, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate is sourced from PubChem (CID 118371398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).