1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea

C33H48N2O2 — CID 54098239

About 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea (PubChem CID 54098239) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea.

Molecular Properties

• Compound Name: 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea
• PubChem CID: 54098239
• Molecular Formula: C33H48N2O2
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.37
• IUPAC Name: 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea
• SMILES: CC(C)=CCCC(C)=CCNC(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H48N2O2/c1-23(2)13-12-14-24(3)19-20-34-31(37)35-29-16-11-10-15-26(29)18-17-25-21-27(32(4,5)6)30(36)28(22-25)33(7,8)9/h10-11,13,15-16,19,21-22,36H,12,14,17-18,20H2,1-9H3,(H2,34,35,37)
• InChIKey: MYRHIWOCXHBXMT-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea?

The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea (CID 54098239) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea.

What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea?

The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea is CC(C)=CCCC(C)=CCNC(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea?

The InChIKey is MYRHIWOCXHBXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O2/c1-23(2)13-12-14-24(3)19-20-34-31(37)35-29-16-11-10-15-26(29)18-17-25-21-27(32(4,5)6)30(36)28(22-25)33(7,8)9/h10-11,13,15-16,19,21-22,36H,12,14,17-18,20H2,1-9H3,(H2,34,35,37).

What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea?

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea has a molecular weight of 504.76 g/mol, XLogP of 8.59, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-(3,7-dimethylocta-2,6-dienyl)urea is sourced from PubChem (CID 54098239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).