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

C26H26BrFO3 — CID 159723343

IUPAC1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
SMILESCCC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C26H26BrFO3/c1-4-21(29)15-31-22-11-16(2)23(25(27)14-22)12-18-5-10-26(30)24(13-18)17(3)19-6-8-20(28)9-7-19/h5-11,13-14,17,30H,4,12,15H2,1-3H3
InChIKeyNAIALMLYMUXUIT-UHFFFAOYSA-N
MW485.39 g/mol
LogP6.70
Rot. Bonds8

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

1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one (PubChem CID 159723343) has the molecular formula C26H26BrFO3 and a molecular weight of 485.39 g/mol. Its IUPAC name is 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one.

Molecular Properties

Compound Name1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
PubChem CID159723343
Molecular FormulaC26H26BrFO3
Molecular Weight485.39 g/mol
Exact Mass484.10
IUPAC Name1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
SMILESCCC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C26H26BrFO3/c1-4-21(29)15-31-22-11-16(2)23(25(27)14-22)12-18-5-10-26(30)24(13-18)17(3)19-6-8-20(28)9-7-19/h5-11,13-14,17,30H,4,12,15H2,1-3H3
InChIKeyNAIALMLYMUXUIT-UHFFFAOYSA-N
XLogP6.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
Ethyl 2-[3-bromo-2,6-difluoro-4-(3-hydroxyphenyl)phenoxy]butanoate
CID 151896497
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]butan-2-one?
The IUPAC name of 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one (CID 159723343) is 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one.
What is the SMILES notation for 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one?
The canonical SMILES for 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one is CCC(=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]butan-2-one?
The InChIKey is NAIALMLYMUXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFO3/c1-4-21(29)15-31-22-11-16(2)23(25(27)14-22)12-18-5-10-26(30)24(13-18)17(3)19-6-8-20(28)9-7-19/h5-11,13-14,17,30H,4,12,15H2,1-3H3.
What are the key properties of 1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one?
1-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one has a molecular weight of 485.39 g/mol, XLogP of 6.70, 8 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]butan-2-one is sourced from PubChem (CID 159723343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).