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

C26H26BrFO4 — CID 155686310

IUPACethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C26H26BrFO4/c1-4-31-26(30)15-32-21-11-16(2)22(24(27)14-21)12-18-5-10-25(29)23(13-18)17(3)19-6-8-20(28)9-7-19/h5-11,13-14,17,29H,4,12,15H2,1-3H3
InChIKeyFURPVJMZQHNEDP-UHFFFAOYSA-N
MW501.39 g/mol
LogP6.29
Rot. Bonds8

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

ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate (PubChem CID 155686310) has the molecular formula C26H26BrFO4 and a molecular weight of 501.39 g/mol. Its IUPAC name is ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
PubChem CID155686310
Molecular FormulaC26H26BrFO4
Molecular Weight501.39 g/mol
Exact Mass500.10
IUPAC Nameethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1
InChIInChI=1S/C26H26BrFO4/c1-4-31-26(30)15-32-21-11-16(2)22(24(27)14-21)12-18-5-10-25(29)23(13-18)17(3)19-6-8-20(28)9-7-19/h5-11,13-14,17,29H,4,12,15H2,1-3H3
InChIKeyFURPVJMZQHNEDP-UHFFFAOYSA-N
XLogP6.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

GC-24
CID 448011
[4-(4-Hydroxy-3-isopropyl-5-phenylethynyl-benzyl)-3,5-dimethyl-phenoxy]-acetic acid(NH-1)
CID 9980009
2-[2-Fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid
CID 122193742
Methyl 2-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetate
CID 59492911
2-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 132145549
(Z)-2-(4-(4-(4-bromophenyl)-6-(4-fluoro-3-methylphenyl)hex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid
CID 44432846
Ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498834
2-[4-[(3-Benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 72200245
2-[4-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 72200244
3,5-Dimethyl-4-[3-isopropyl-4-hydroxy-5-[3-(trifluoromethyl)phenylethynyl]benzyl]phenoxyacetic acid
CID 11225700
3,5-Dimethyl-4-[3-isopropyl-4-hydroxy-5-[2-(trifluoromethyl)phenylethynyl]benzyl]phenoxyacetic acid
CID 11340928
1-Bromo-4-(3-fluoro-4-phenylmethoxyphenyl)-3-methoxy-2,5,6-trimethylbenzene
CID 21015050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate (CID 155686310) is ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate is CCOC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)c3ccc(F)cc3)c2)c(Br)c1.
What is the InChIKey of ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate?
The InChIKey is FURPVJMZQHNEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFO4/c1-4-31-26(30)15-32-21-11-16(2)22(24(27)14-21)12-18-5-10-25(29)23(13-18)17(3)19-6-8-20(28)9-7-19/h5-11,13-14,17,29H,4,12,15H2,1-3H3.
What are the key properties of ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate?
ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate has a molecular weight of 501.39 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate is sourced from PubChem (CID 155686310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).