ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate

C28H22F5NO3 — CID 86611844

IUPACethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(C)ccc1-c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C28H22F5NO3/c1-3-36-27(35)21-6-4-5-7-24(21)34-17(2)8-12-25(34)22-14-19(28(31,32)33)10-13-26(22)37-16-18-9-11-20(29)15-23(18)30/h4-15H,3,16H2,1-2H3
InChIKeyZITIONFUUFDPFV-UHFFFAOYSA-N
MW515.48 g/mol
LogP7.51
Rot. Bonds7

About ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate

ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 86611844) has the molecular formula C28H22F5NO3 and a molecular weight of 515.48 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID86611844
Molecular FormulaC28H22F5NO3
Molecular Weight515.48 g/mol
Exact Mass515.15
IUPAC Nameethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1c(C)ccc1-c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C28H22F5NO3/c1-3-36-27(35)21-6-4-5-7-24(21)34-17(2)8-12-25(34)22-14-19(28(31,32)33)10-13-26(22)37-16-18-9-11-20(29)15-23(18)30/h4-15H,3,16H2,1-2H3
InChIKeyZITIONFUUFDPFV-UHFFFAOYSA-N
XLogP7.51
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 57.51
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

2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 58854312
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
2-chloro-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid;1-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]pentane-1,4-dione
CID 157067353
3-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 10255541
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 6-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]pyridine-2-carboxylate
CID 58838349
5-[2-[2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylic acid
CID 58854342
3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide
CID 142835378
2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid
CID 10076363
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
ethane;ethyl 3-acetamido-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 142815831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate (CID 86611844) is ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1ccccc1-n1c(C)ccc1-c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate?
The InChIKey is ZITIONFUUFDPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5NO3/c1-3-36-27(35)21-6-4-5-7-24(21)34-17(2)8-12-25(34)22-14-19(28(31,32)33)10-13-26(22)37-16-18-9-11-20(29)15-23(18)30/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate?
ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 515.48 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 86611844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).