1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea

C33H43FN2O2 — CID 19960658

About 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea (PubChem CID 19960658) has the molecular formula C33H43FN2O2 and a molecular weight of 518.72 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea
• PubChem CID: 19960658
• Molecular Formula: C33H43FN2O2
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.33
• IUPAC Name: 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea
• SMILES: CC(C)(C)c1cc(CCc2ccccc2NC(=O)NCC(C)(C)c2ccc(F)cc2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C33H43FN2O2/c1-31(2,3)26-19-22(20-27(29(26)37)32(4,5)6)13-14-23-11-9-10-12-28(23)36-30(38)35-21-33(7,8)24-15-17-25(34)18-16-24/h9-12,15-20,37H,13-14,21H2,1-8H3,(H2,35,36,38)
• InChIKey: FZSLIMTWOFOIMY-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea (CID 19960658) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea.

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

The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea is CC(C)(C)c1cc(CCc2ccccc2NC(=O)NCC(C)(C)c2ccc(F)cc2)cc(C(C)(C)C)c1O.

What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea?

The InChIKey is FZSLIMTWOFOIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O2/c1-31(2,3)26-19-22(20-27(29(26)37)32(4,5)6)13-14-23-11-9-10-12-28(23)36-30(38)35-21-33(7,8)24-15-17-25(34)18-16-24/h9-12,15-20,37H,13-14,21H2,1-8H3,(H2,35,36,38).

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

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[2-(4-fluorophenyl)-2-methylpropyl]urea has a molecular weight of 518.72 g/mol, XLogP of 8.01, 7 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-[2-(4-fluorophenyl)-2-methylpropyl]urea is sourced from PubChem (CID 19960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).