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

C22H25Br2FO3 — CID 158499468

IUPAC1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one
SMILESCC(F)CCC(=O)COc1cc(Br)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C22H25Br2FO3/c1-13(2)18-8-15(5-7-22(18)27)9-19-20(23)10-17(11-21(19)24)28-12-16(26)6-4-14(3)25/h5,7-8,10-11,13-14,27H,4,6,9,12H2,1-3H3
InChIKeyBECLJAZWYGRJLS-UHFFFAOYSA-N
MW516.25 g/mol
LogP6.72
Rot. Bonds9

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

1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one (PubChem CID 158499468) has the molecular formula C22H25Br2FO3 and a molecular weight of 516.25 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one
PubChem CID158499468
Molecular FormulaC22H25Br2FO3
Molecular Weight516.25 g/mol
Exact Mass514.02
IUPAC Name1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one
SMILESCC(F)CCC(=O)COc1cc(Br)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C22H25Br2FO3/c1-13(2)18-8-15(5-7-22(18)27)9-19-20(23)10-17(11-21(19)24)28-12-16(26)6-4-14(3)25/h5,7-8,10-11,13-14,27H,4,6,9,12H2,1-3H3
InChIKeyBECLJAZWYGRJLS-UHFFFAOYSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.25
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[4-[(2-Bromophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137636733
2-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 132145549
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-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
CID 158026430
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
1-[3-Bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
CID 159723343
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one
CID 160400767

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one?
The IUPAC name of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one (CID 158499468) is 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one.
What is the SMILES notation for 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one?
The canonical SMILES for 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one is CC(F)CCC(=O)COc1cc(Br)c(Cc2ccc(O)c(C(C)C)c2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one?
The InChIKey is BECLJAZWYGRJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2FO3/c1-13(2)18-8-15(5-7-22(18)27)9-19-20(23)10-17(11-21(19)24)28-12-16(26)6-4-14(3)25/h5,7-8,10-11,13-14,27H,4,6,9,12H2,1-3H3.
What are the key properties of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one?
1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluorohexan-2-one has a molecular weight of 516.25 g/mol, XLogP of 6.72, 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-fluorohexan-2-one is sourced from PubChem (CID 158499468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).