3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide

C42H68N2O4 — CID 23337168

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide (PubChem CID 23337168) has the molecular formula C42H68N2O4 and a molecular weight of 665.02 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide.

Molecular Properties

• Compound Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
• PubChem CID: 23337168
• Molecular Formula: C42H68N2O4
• Molecular Weight: 665.02 g/mol
• Exact Mass: 664.52
• IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
• SMILES: CC(C)(C)c1cc(CCC(=O)NCCCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C42H68N2O4/c1-39(2,3)31-25-29(26-32(37(31)47)40(4,5)6)19-21-35(45)43-23-17-15-13-14-16-18-24-44-36(46)22-20-30-27-33(41(7,8)9)38(48)34(28-30)42(10,11)12/h25-28,47-48H,13-24H2,1-12H3,(H,43,45)(H,44,46)
• InChIKey: ZOBPSRSIQFGBJV-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.02
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide?

The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide (CID 23337168) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide.

What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide?

The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide is CC(C)(C)c1cc(CCC(=O)NCCCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide?

The InChIKey is ZOBPSRSIQFGBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2O4/c1-39(2,3)31-25-29(26-32(37(31)47)40(4,5)6)19-21-35(45)43-23-17-15-13-14-16-18-24-44-36(46)22-20-30-27-33(41(7,8)9)38(48)34(28-30)42(10,11)12/h25-28,47-48H,13-24H2,1-12H3,(H,43,45)(H,44,46).

What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide?

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide has a molecular weight of 665.02 g/mol, XLogP of 9.43, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide is sourced from PubChem (CID 23337168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).