1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one

C25H24BrFO3 — CID 158541289

IUPAC1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
SMILESCC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C25H24BrFO3/c1-15-10-21(30-14-16(2)28)13-24(26)22(15)11-18-4-9-25(29)23(12-18)17(3)19-5-7-20(27)8-6-19/h4-10,12-13,17,29H,11,14H2,1-3H3
InChIKeyHONXCHXWJHDLQP-UHFFFAOYSA-N
MW471.37 g/mol
LogP6.31
Rot. Bonds7

About 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one

1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one (PubChem CID 158541289) has the molecular formula C25H24BrFO3 and a molecular weight of 471.37 g/mol. Its IUPAC name is 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
PubChem CID158541289
Molecular FormulaC25H24BrFO3
Molecular Weight471.37 g/mol
Exact Mass470.09
IUPAC Name1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
SMILESCC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C25H24BrFO3/c1-15-10-21(30-14-16(2)28)13-24(26)22(15)11-18-4-9-25(29)23(12-18)17(3)19-5-7-20(27)8-6-19/h4-10,12-13,17,29H,11,14H2,1-3H3
InChIKeyHONXCHXWJHDLQP-UHFFFAOYSA-N
XLogP6.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one with MolForge

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Related Compounds

[3-[[2-Bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methanol
CID 162657005
1-Bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene
CID 21015050
5-Bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol
CID 21015055
6-Bromo-5'-butyl-7'-fluorospiro[1,3-dihydrobenzo[f]chromene-2,9'-bicyclo[3.3.1]non-2-ene]-8-ol
CID 70099534
1-Bromo-4-fluoro-5-methyl-8-phenylmethoxynaphthalene
CID 132132214
3-Bromo-4-(3-fluoro-4-octoxyphenyl)phenol
CID 142496592
2-[3-Bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid
CID 155686155
2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
CID 155686182
2-[3-Bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid
CID 155686221
Ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
CID 155686294
Ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
CID 155686310
Ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetate
CID 156405143

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one?
The IUPAC name of 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one (CID 158541289) is 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one.
What is the SMILES notation for 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one?
The canonical SMILES for 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one is CC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one?
The InChIKey is HONXCHXWJHDLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFO3/c1-15-10-21(30-14-16(2)28)13-24(26)22(15)11-18-4-9-25(29)23(12-18)17(3)19-5-7-20(27)8-6-19/h4-10,12-13,17,29H,11,14H2,1-3H3.
What are the key properties of 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one?
1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one has a molecular weight of 471.37 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one is sourced from PubChem (CID 158541289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).