ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate

C25H23BrF2O5 — CID 155686294

IUPACethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Br)c1
InChIInChI=1S/C25H23BrF2O5/c1-3-31-24(30)14-32-19-9-15(2)20(22(26)13-19)10-16-7-8-23(29)21(11-16)17-5-4-6-18(12-17)33-25(27)28/h4-9,11-13,25,29H,3,10,14H2,1-2H3
InChIKeyNUKSQHZDQOSICT-UHFFFAOYSA-N
MW521.35 g/mol
LogP6.26
Rot. Bonds9

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

ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate (PubChem CID 155686294) has the molecular formula C25H23BrF2O5 and a molecular weight of 521.35 g/mol. Its IUPAC name is ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
PubChem CID155686294
Molecular FormulaC25H23BrF2O5
Molecular Weight521.35 g/mol
Exact Mass520.07
IUPAC Nameethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Br)c1
InChIInChI=1S/C25H23BrF2O5/c1-3-31-24(30)14-32-19-9-15(2)20(22(26)13-19)10-16-7-8-23(29)21(11-16)17-5-4-6-18(12-17)33-25(27)28/h4-9,11-13,25,29H,3,10,14H2,1-2H3
InChIKeyNUKSQHZDQOSICT-UHFFFAOYSA-N
XLogP6.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.35
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
2-[4-[(3-Benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 72200245
5-Bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol
CID 21015055
Methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate
CID 59007640
1-(3-Bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol
CID 67349716
(1S)-1-(3-bromo-5-ethoxyphenyl)-1-[4-(difluoromethoxy)-3-methylphenyl]ethanol
CID 67349720
2-(3-Bromo-5-ethoxyphenyl)-2-[4-(difluoromethoxy)-3-methylphenyl]ethanol
CID 68627293
CID 70456180
CID 70456180
4-[2,3-Bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol
CID 70456181
2-[4-[3-[3-Bromo-5-[4-(trifluoromethyl)phenyl]phenyl]prop-2-ynoxy]-2-methylphenoxy]acetic acid
CID 71167740
Methyl 2-[5-hydroxy-8-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxyacetate
CID 71738139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate (CID 155686294) is ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate is CCOC(=O)COc1cc(C)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Br)c1.
What is the InChIKey of ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate?
The InChIKey is NUKSQHZDQOSICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF2O5/c1-3-31-24(30)14-32-19-9-15(2)20(22(26)13-19)10-16-7-8-23(29)21(11-16)17-5-4-6-18(12-17)33-25(27)28/h4-9,11-13,25,29H,3,10,14H2,1-2H3.
What are the key properties of ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate?
ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate has a molecular weight of 521.35 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetate is sourced from PubChem (CID 155686294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).