ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate

C27H21BrF4O5 — CID 175136882

IUPACethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccccc1OCC(F)(F)F)Oc1cccc2oc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C27H21BrF4O5/c1-2-34-26(33)22(14-17-6-3-4-7-19(17)35-15-27(30,31)32)36-20-8-5-9-21-23(20)24(28)25(37-21)16-10-12-18(29)13-11-16/h3-13,22H,2,14-15H2,1H3
InChIKeyGCPBGBNVOBPCKT-UHFFFAOYSA-N
MW581.36 g/mol
LogP7.50
Rot. Bonds9

About ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate

ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate (PubChem CID 175136882) has the molecular formula C27H21BrF4O5 and a molecular weight of 581.36 g/mol. Its IUPAC name is ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
PubChem CID175136882
Molecular FormulaC27H21BrF4O5
Molecular Weight581.36 g/mol
Exact Mass580.05
IUPAC Nameethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccccc1OCC(F)(F)F)Oc1cccc2oc(-c3ccc(F)cc3)c(Br)c12
InChIInChI=1S/C27H21BrF4O5/c1-2-34-26(33)22(14-17-6-3-4-7-19(17)35-15-27(30,31)32)36-20-8-5-9-21-23(20)24(28)25(37-21)16-10-12-18(29)13-11-16/h3-13,22H,2,14-15H2,1H3
InChIKeyGCPBGBNVOBPCKT-UHFFFAOYSA-N
XLogP7.50
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.36
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-[5-bromo-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 131742844
ethyl (2R)-2-[[5-bromo-6-(4-fluorophenyl)furo[2,3-d]pyrimidin-4-yl]amino]-3-(2-hydroxyphenyl)propanoate
CID 140907074
ethyl 2-[2-(2-aminopropyl)phenoxy]pentanoate
CID 83049068
ethane;1-propyl-2-(2,2,2-trifluoroethoxy)benzene
CID 142580801
ethyl 2-[[6-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-(2-methoxyphenyl)propanoate
CID 175660285
ethyl 2-[2-(trifluoromethyl)phenoxy]butanoate
CID 64661650
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 43277259
ethyl 2-[2-(2-hydroxyethyl)phenoxy]pentanoate
CID 107711619
ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
CID 118647237
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate
CID 140561613
ethyl 2-amino-3-[2-[(3-fluorophenyl)methoxy]phenyl]propanoate
CID 170885850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate (CID 175136882) is ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate is CCOC(=O)C(Cc1ccccc1OCC(F)(F)F)Oc1cccc2oc(-c3ccc(F)cc3)c(Br)c12.
What is the InChIKey of ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The InChIKey is GCPBGBNVOBPCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF4O5/c1-2-34-26(33)22(14-17-6-3-4-7-19(17)35-15-27(30,31)32)36-20-8-5-9-21-23(20)24(28)25(37-21)16-10-12-18(29)13-11-16/h3-13,22H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate?
ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate has a molecular weight of 581.36 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-bromo-2-(4-fluorophenyl)-1-benzofuran-4-yl]oxy]-3-[2-(2,2,2-trifluoroethoxy)phenyl]propanoate is sourced from PubChem (CID 175136882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).