methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H15BrClF5N2O5 — CID 168562276

IUPACmethyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(Br)cc(Cl)c2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)N(CCO)C1
InChIInChI=1S/C21H15BrClF5N2O5/c1-34-20(33)11-8-30(2-3-31)19(32)16(11)29-15-7-10(22)6-12(23)17(15)35-18-13(24)4-9(5-14(18)25)21(26,27)28/h4-7,29,31H,2-3,8H2,1H3
InChIKeyTZDPPVJHVWHOQL-UHFFFAOYSA-N
MW585.71 g/mol
LogP4.87
Rot. Bonds7

About methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562276) has the molecular formula C21H15BrClF5N2O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562276
Molecular FormulaC21H15BrClF5N2O5
Molecular Weight585.71 g/mol
Exact Mass583.98
IUPAC Namemethyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cc(Br)cc(Cl)c2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)N(CCO)C1
InChIInChI=1S/C21H15BrClF5N2O5/c1-34-20(33)11-8-30(2-3-31)19(32)16(11)29-15-7-10(22)6-12(23)17(15)35-18-13(24)4-9(5-14(18)25)21(26,27)28/h4-7,29,31H,2-3,8H2,1H3
InChIKeyTZDPPVJHVWHOQL-UHFFFAOYSA-N
XLogP4.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562153
methyl 4-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564141
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406
methyl 4-(2-bromo-3,5-difluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562341
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565556
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562278
methyl 4-[2-chloro-5-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561790
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168562473
methyl 4-(5-fluoro-4-methyl-2-sulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562276) is methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cc(Br)cc(Cl)c2Oc2c(F)cc(C(F)(F)F)cc2F)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is TZDPPVJHVWHOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrClF5N2O5/c1-34-20(33)11-8-30(2-3-31)19(32)16(11)29-15-7-10(22)6-12(23)17(15)35-18-13(24)4-9(5-14(18)25)21(26,27)28/h4-7,29,31H,2-3,8H2,1H3.
What are the key properties of methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).