ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate

C20H22BrFO4 — CID 162522403

IUPACethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cc2ccc(O)c(C(C)C)c2F)c(Br)c1
InChIInChI=1S/C20H22BrFO4/c1-4-25-18(24)11-26-15-7-5-13(16(21)10-15)9-14-6-8-17(23)19(12(2)3)20(14)22/h5-8,10,12,23H,4,9,11H2,1-3H3
InChIKeyGFYQZBQPRRFUKZ-UHFFFAOYSA-N
MW425.29 g/mol
LogP4.95
Rot. Bonds7

About ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate

ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate (PubChem CID 162522403) has the molecular formula C20H22BrFO4 and a molecular weight of 425.29 g/mol. Its IUPAC name is ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
PubChem CID162522403
Molecular FormulaC20H22BrFO4
Molecular Weight425.29 g/mol
Exact Mass424.07
IUPAC Nameethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cc2ccc(O)c(C(C)C)c2F)c(Br)c1
InChIInChI=1S/C20H22BrFO4/c1-4-25-18(24)11-26-15-7-5-13(16(21)10-15)9-14-6-8-17(23)19(12(2)3)20(14)22/h5-8,10,12,23H,4,9,11H2,1-3H3
InChIKeyGFYQZBQPRRFUKZ-UHFFFAOYSA-N
XLogP4.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenoxy]-acetic acid
CID 10049872
2-[4-[2-[(4-Bromophenyl)-methoxymethyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 71616170
3-[4-[(2-Bromophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137636733
2-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 132145549
Ethyl 2-[2-butan-2-yl-4-(3-butan-2-yl-4-hydroxyphenyl)phenoxy]acetate
CID 44236645
Ethyl 2-[4-(4-hydroxy-3-propan-2-ylphenyl)-2-propan-2-ylphenoxy]acetate
CID 58248990
Ethyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498834
Ethyl 2-[2-(cyclohexylmethyl)-4-(4-hydroxyphenyl)phenoxy]acetate
CID 73333946
Ethyl 2-[4-[3-(cyclohexylmethyl)-4-hydroxyphenyl]phenoxy]acetate
CID 73333947
Ethyl 2-[2-heptyl-4-(4-hydroxyphenyl)phenoxy]acetate
CID 73334045
Ethyl 2-[4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate
CID 73334046
Ethyl 2-[2-heptyl-4-(3-heptyl-4-hydroxyphenyl)phenoxy]acetate
CID 73334047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate (CID 162522403) is ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Cc2ccc(O)c(C(C)C)c2F)c(Br)c1.
What is the InChIKey of ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate?
The InChIKey is GFYQZBQPRRFUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFO4/c1-4-25-18(24)11-26-15-7-5-13(16(21)10-15)9-14-6-8-17(23)19(12(2)3)20(14)22/h5-8,10,12,23H,4,9,11H2,1-3H3.
What are the key properties of ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate?
ethyl 2-[3-bromo-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate has a molecular weight of 425.29 g/mol, XLogP of 4.95, 7 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-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate is sourced from PubChem (CID 162522403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).