2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide

C20H23Br2NO4 — CID 139426768

About 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide (PubChem CID 139426768) has the molecular formula C20H23Br2NO4 and a molecular weight of 501.22 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 139426768
• Molecular Formula: C20H23Br2NO4
• Molecular Weight: 501.22 g/mol
• Exact Mass: 499.00
• IUPAC Name: 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide
• SMILES: CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCO)cc2Br)ccc1O
• InChI: InChI=1S/C20H23Br2NO4/c1-12(2)15-7-13(3-4-19(15)25)8-16-17(21)9-14(10-18(16)22)27-11-20(26)23-5-6-24/h3-4,7,9-10,12,24-25H,5-6,8,11H2,1-2H3,(H,23,26)
• InChIKey: GAJRLRYNGRLJQR-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.22
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide (CID 139426768) is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)NCCO)cc2Br)ccc1O.

What is the InChIKey of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide?

The InChIKey is GAJRLRYNGRLJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2NO4/c1-12(2)15-7-13(3-4-19(15)25)8-16-17(21)9-14(10-18(16)22)27-11-20(26)23-5-6-24/h3-4,7,9-10,12,24-25H,5-6,8,11H2,1-2H3,(H,23,26).

What are the key properties of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide?

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide has a molecular weight of 501.22 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 139426768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).