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

C24H22Br2FNO3 — CID 139426641

IUPAC2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)Nc3cccc(F)c3)cc2Br)ccc1O
InChIInChI=1S/C24H22Br2FNO3/c1-14(2)19-8-15(6-7-23(19)29)9-20-21(25)11-18(12-22(20)26)31-13-24(30)28-17-5-3-4-16(27)10-17/h3-8,10-12,14,29H,9,13H2,1-2H3,(H,28,30)
InChIKeyKRPIQSXAMHCZIY-UHFFFAOYSA-N
MW551.25 g/mol
LogP6.79
Rot. Bonds7

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

2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 139426641) has the molecular formula C24H22Br2FNO3 and a molecular weight of 551.25 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
PubChem CID139426641
Molecular FormulaC24H22Br2FNO3
Molecular Weight551.25 g/mol
Exact Mass549.00
IUPAC Name2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)Nc3cccc(F)c3)cc2Br)ccc1O
InChIInChI=1S/C24H22Br2FNO3/c1-14(2)19-8-15(6-7-23(19)29)9-20-21(25)11-18(12-22(20)26)31-13-24(30)28-17-5-3-4-16(27)10-17/h3-8,10-12,14,29H,9,13H2,1-2H3,(H,28,30)
InChIKeyKRPIQSXAMHCZIY-UHFFFAOYSA-N
XLogP6.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.25
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluorophenyl)-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249297
2-(2,4-dibromo-6-tert-butylphenoxy)-N-(4-hydroxyphenyl)acetamide
CID 164545163
2-(2-bromo-6-tert-butylphenoxy)-N-(4-hydroxyphenyl)acetamide
CID 164545165
2-(4-bromo-2-tert-butylphenoxy)-N-(4-hydroxyphenyl)acetamide
CID 164545171
N-(2-Bromophenyl)-2-(4-isopropylphenoxy)acetamide
CID 924943
N-(4-bromo-2-fluorophenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 1006293
2-[2-(tert-butyl)-4-bromophenoxy]-N-(4-fluorophenyl)acetamide
CID 1184419
N-(4-bromo-2-fluorophenyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 1299276
2-[2-bromo-4-(propan-2-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 1317059
2-[2-bromo-4-(propan-2-yl)phenoxy]-N-(3-fluorophenyl)acetamide
CID 1317510
N-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenoxy)acetamide
CID 1347946
N-(4-bromo-2-fluorophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 1348132

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 139426641) is 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)Nc3cccc(F)c3)cc2Br)ccc1O.
What is the InChIKey of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide?
The InChIKey is KRPIQSXAMHCZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2FNO3/c1-14(2)19-8-15(6-7-23(19)29)9-20-21(25)11-18(12-22(20)26)31-13-24(30)28-17-5-3-4-16(27)10-17/h3-8,10-12,14,29H,9,13H2,1-2H3,(H,28,30).
What are the key properties of 2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide?
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 551.25 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-(3-fluorophenyl)acetamide is sourced from PubChem (CID 139426641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).