ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

C28H22BrF4NO3 — CID 58854454

IUPACethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2c(F)cccc2C(F)(F)F)c1
InChIInChI=1S/C28H22BrF4NO3/c1-3-36-27(35)18-6-4-7-20(14-18)34-17(2)10-12-25(34)21-15-19(29)11-13-26(21)37-16-22-23(28(31,32)33)8-5-9-24(22)30/h4-15H,3,16H2,1-2H3
InChIKeyAEQJMTJRRPKQEN-UHFFFAOYSA-N
MW576.38 g/mol
LogP8.13
Rot. Bonds7

About ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 58854454) has the molecular formula C28H22BrF4NO3 and a molecular weight of 576.38 g/mol. Its IUPAC name is ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID58854454
Molecular FormulaC28H22BrF4NO3
Molecular Weight576.38 g/mol
Exact Mass575.07
IUPAC Nameethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2c(F)cccc2C(F)(F)F)c1
InChIInChI=1S/C28H22BrF4NO3/c1-3-36-27(35)18-6-4-7-20(14-18)34-17(2)10-12-25(34)21-15-19(29)11-13-26(21)37-16-22-23(28(31,32)33)8-5-9-24(22)30/h4-15H,3,16H2,1-2H3
InChIKeyAEQJMTJRRPKQEN-UHFFFAOYSA-N
XLogP8.13
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.38
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854330
ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854461
3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159289569
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854445
ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854293
ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58838267
3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159385458
3-amino-5-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 58854435
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide
CID 23583060
3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 11224723
ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate
CID 58854356
ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854399

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (CID 58854454) is ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2c(F)cccc2C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The InChIKey is AEQJMTJRRPKQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrF4NO3/c1-3-36-27(35)18-6-4-7-20(14-18)34-17(2)10-12-25(34)21-15-19(29)11-13-26(21)37-16-22-23(28(31,32)33)8-5-9-24(22)30/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 576.38 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 58854454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).