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

C21H22Br2F2O3 — CID 158026430

IUPAC1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)CCC(F)F)cc2Br)ccc1O
InChIInChI=1S/C21H22Br2F2O3/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
InChIKeyFGQSQCYRNXSDQE-UHFFFAOYSA-N
MW520.21 g/mol
LogP6.62
Rot. Bonds9

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

1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one (PubChem CID 158026430) has the molecular formula C21H22Br2F2O3 and a molecular weight of 520.21 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
PubChem CID158026430
Molecular FormulaC21H22Br2F2O3
Molecular Weight520.21 g/mol
Exact Mass517.99
IUPAC Name1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
SMILESCC(C)c1cc(Cc2c(Br)cc(OCC(=O)CCC(F)F)cc2Br)ccc1O
InChIInChI=1S/C21H22Br2F2O3/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
InChIKeyFGQSQCYRNXSDQE-UHFFFAOYSA-N
XLogP6.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.21
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one with MolForge

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Related Compounds

2-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 132145549
[3-Bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 122626751
[3-Bromo-2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] propanoate
CID 122649591
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426701
2-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426716
3-Bromo-4-(3-fluoro-4-octoxyphenyl)phenol
CID 142496592
Ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate
CID 151896497
Ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetate
CID 156405143
1-[3-Bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5,5-trifluoropentan-2-one
CID 157584608
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5,5-trifluoropentan-2-one
CID 157656382
1-[3-Bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
CID 158541289
1-[3-Bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
CID 158861675

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one?
The IUPAC name of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one (CID 158026430) is 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one.
What is the SMILES notation for 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one?
The canonical SMILES for 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)CCC(F)F)cc2Br)ccc1O.
What is the InChIKey of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one?
The InChIKey is FGQSQCYRNXSDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2F2O3/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-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one?
1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one has a molecular weight of 520.21 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one is sourced from PubChem (CID 158026430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).