2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide

C20H22BrClFNO3 — CID 139426699

IUPAC2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCF)cc2Br)ccc1O
InChIInChI=1S/C20H22BrClFNO3/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)24-6-5-23/h3-4,7,9-10,12,25H,5-6,8,11H2,1-2H3,(H,24,26)
InChIKeyMWHPTSBXCLCAJV-UHFFFAOYSA-N
MW458.76 g/mol
LogP4.99
Rot. Bonds8

About 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide

2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide (PubChem CID 139426699) has the molecular formula C20H22BrClFNO3 and a molecular weight of 458.76 g/mol. Its IUPAC name is 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
PubChem CID139426699
Molecular FormulaC20H22BrClFNO3
Molecular Weight458.76 g/mol
Exact Mass457.05
IUPAC Name2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCF)cc2Br)ccc1O
InChIInChI=1S/C20H22BrClFNO3/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)24-6-5-23/h3-4,7,9-10,12,25H,5-6,8,11H2,1-2H3,(H,24,26)
InChIKeyMWHPTSBXCLCAJV-UHFFFAOYSA-N
XLogP4.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.76
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Abx-002
CID 132160637
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426692
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426700
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426701
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426707
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426710
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426716
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426717
2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
CID 155686225
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
CID 155686241
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N-methylacetamide
CID 156087176

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide?
The IUPAC name of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide (CID 139426699) is 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide.
What is the SMILES notation for 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide?
The canonical SMILES for 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide is CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)NCCF)cc2Br)ccc1O.
What is the InChIKey of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide?
The InChIKey is MWHPTSBXCLCAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClFNO3/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)24-6-5-23/h3-4,7,9-10,12,25H,5-6,8,11H2,1-2H3,(H,24,26).
What are the key properties of 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide?
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide has a molecular weight of 458.76 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide is sourced from PubChem (CID 139426699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).