1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one

C21H22BrClF2O3 — CID 158861675

IUPAC1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)CCC(F)F)cc2Br)ccc1O
InChIInChI=1S/C21H22BrClF2O3/c1-12(2)16-7-13(3-5-20(16)27)8-17-18(22)9-15(10-19(17)23)28-11-14(26)4-6-21(24)25/h3,5,7,9-10,12,21,27H,4,6,8,11H2,1-2H3
InChIKeyJASUDEUKXPKIMM-UHFFFAOYSA-N
MW475.76 g/mol
LogP6.52
Rot. Bonds9

About 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one

1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one (PubChem CID 158861675) has the molecular formula C21H22BrClF2O3 and a molecular weight of 475.76 g/mol. Its IUPAC name is 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one.

Molecular Properties

Compound Name1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
PubChem CID158861675
Molecular FormulaC21H22BrClF2O3
Molecular Weight475.76 g/mol
Exact Mass474.04
IUPAC Name1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)CCC(F)F)cc2Br)ccc1O
InChIInChI=1S/C21H22BrClF2O3/c1-12(2)16-7-13(3-5-20(16)27)8-17-18(22)9-15(10-19(17)23)28-11-14(26)4-6-21(24)25/h3,5,7,9-10,12,21,27H,4,6,8,11H2,1-2H3
InChIKeyJASUDEUKXPKIMM-UHFFFAOYSA-N
XLogP6.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-Bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate
CID 122646005
[3-Bromo-2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate
CID 122649509
[3-Bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 122649599
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426699
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426710
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426717
Ethyl 2-[3-bromo-5-chloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
CID 156405171
2-[3-Bromo-5-chloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 156405186
Ethyl 2-[5-bromo-3-chloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
CID 156405255
Ethyl 2-[3-bromo-5-chloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
CID 156445489
4-[(2-Bromo-6-chloro-4-ethoxyphenyl)methyl]-3-fluoro-2-propan-2-ylphenol
CID 156445730
1-[3-Bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5,5-trifluoropentan-2-one
CID 157584608

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one?
The IUPAC name of 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one (CID 158861675) is 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one.
What is the SMILES notation for 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one?
The canonical SMILES for 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one is CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)CCC(F)F)cc2Br)ccc1O.
What is the InChIKey of 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one?
The InChIKey is JASUDEUKXPKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClF2O3/c1-12(2)16-7-13(3-5-20(16)27)8-17-18(22)9-15(10-19(17)23)28-11-14(26)4-6-21(24)25/h3,5,7,9-10,12,21,27H,4,6,8,11H2,1-2H3.
What are the key properties of 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one?
1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one has a molecular weight of 475.76 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one is sourced from PubChem (CID 158861675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).