ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

C27H21BrF3NO3 — CID 58854461

IUPACethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C27H21BrF3NO3/c1-3-34-27(33)17-5-4-6-20(11-17)32-16(2)7-9-25(32)21-13-19(28)8-10-26(21)35-15-18-12-23(30)24(31)14-22(18)29/h4-14H,3,15H2,1-2H3
InChIKeyQPORILYOKZROFZ-UHFFFAOYSA-N
MW544.37 g/mol
LogP7.39
Rot. Bonds7

About ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 58854461) has the molecular formula C27H21BrF3NO3 and a molecular weight of 544.37 g/mol. Its IUPAC name is ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID58854461
Molecular FormulaC27H21BrF3NO3
Molecular Weight544.37 g/mol
Exact Mass543.07
IUPAC Nameethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2cc(F)c(F)cc2F)c1
InChIInChI=1S/C27H21BrF3NO3/c1-3-34-27(33)17-5-4-6-20(11-17)32-16(2)7-9-25(32)21-13-19(28)8-10-26(21)35-15-18-12-23(30)24(31)14-22(18)29/h4-14H,3,15H2,1-2H3
InChIKeyQPORILYOKZROFZ-UHFFFAOYSA-N
XLogP7.39
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.37
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854330
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854445
ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854454
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
ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58838267
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-N,N-dimethylbenzamide
CID 23583060
ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854399
ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854293
ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate
CID 58854356
4-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]phenol
CID 142835104
3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 11224723

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (CID 58854461) is ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2cc(F)c(F)cc2F)c1.
What is the InChIKey of ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
The InChIKey is QPORILYOKZROFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF3NO3/c1-3-34-27(33)17-5-4-6-20(11-17)32-16(2)7-9-25(32)21-13-19(28)8-10-26(21)35-15-18-12-23(30)24(31)14-22(18)29/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?
ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 544.37 g/mol, XLogP of 7.39, 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-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 58854461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).