2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid

C23H19BrF2O5 — CID 155686221

IUPAC2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(Br)c1Cc1ccc(O)c(-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C23H19BrF2O5/c1-13-7-17(30-12-22(28)29)11-20(24)18(13)8-14-5-6-21(27)19(9-14)15-3-2-4-16(10-15)31-23(25)26/h2-7,9-11,23,27H,8,12H2,1H3,(H,28,29)
InChIKeyNABBGHRMQQIUHH-UHFFFAOYSA-N
MW493.30 g/mol
LogP5.79
Rot. Bonds8

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

2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid (PubChem CID 155686221) has the molecular formula C23H19BrF2O5 and a molecular weight of 493.30 g/mol. Its IUPAC name is 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid
PubChem CID155686221
Molecular FormulaC23H19BrF2O5
Molecular Weight493.30 g/mol
Exact Mass492.04
IUPAC Name2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(Br)c1Cc1ccc(O)c(-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C23H19BrF2O5/c1-13-7-17(30-12-22(28)29)11-20(24)18(13)8-14-5-6-21(27)19(9-14)15-3-2-4-16(10-15)31-23(25)26/h2-7,9-11,23,27H,8,12H2,1H3,(H,28,29)
InChIKeyNABBGHRMQQIUHH-UHFFFAOYSA-N
XLogP5.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.30
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

GC-24
CID 448011
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
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
5-Bromo-2-(3-fluoro-4-phenylmethoxyphenyl)-3,4,6-trimethylphenol
CID 21015055
1-[[3-Bromo-5-(trifluoromethyl)phenyl]methoxy]-2-[2-[(3,4-dimethoxyphenyl)methoxymethyl]phenyl]pent-4-en-2-ol
CID 57691468
Methyl 2-[4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetate
CID 59007640
2-[4-Bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyacetic acid
CID 59492997
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
4-[2,3-Bis[2-[(2-bromophenyl)methoxy]ethyl]-4-(trifluoromethyl)phenoxy]phenol
CID 70456181

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid (CID 155686221) is 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(Br)c1Cc1ccc(O)c(-c2cccc(OC(F)F)c2)c1.
What is the InChIKey of 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid?
The InChIKey is NABBGHRMQQIUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF2O5/c1-13-7-17(30-12-22(28)29)11-20(24)18(13)8-14-5-6-21(27)19(9-14)15-3-2-4-16(10-15)31-23(25)26/h2-7,9-11,23,27H,8,12H2,1H3,(H,28,29).
What are the key properties of 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid?
2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid has a molecular weight of 493.30 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 155686221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).