5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide

C18H8BrClF5NO3 — CID 19463738

IUPAC5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(COc2ccc(Br)cc2Cl)o1
InChIInChI=1S/C18H8BrClF5NO3/c19-7-1-3-10(9(20)5-7)28-6-8-2-4-11(29-8)18(27)26-17-15(24)13(22)12(21)14(23)16(17)25/h1-5H,6H2,(H,26,27)
InChIKeyLGIRASIITZUPKK-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.22
Rot. Bonds5

About 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide

5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide (PubChem CID 19463738) has the molecular formula C18H8BrClF5NO3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
PubChem CID19463738
Molecular FormulaC18H8BrClF5NO3
Molecular Weight496.61 g/mol
Exact Mass494.93
IUPAC Name5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(COc2ccc(Br)cc2Cl)o1
InChIInChI=1S/C18H8BrClF5NO3/c19-7-1-3-10(9(20)5-7)28-6-8-2-4-11(29-8)18(27)26-17-15(24)13(22)12(21)14(23)16(17)25/h1-5H,6H2,(H,26,27)
InChIKeyLGIRASIITZUPKK-UHFFFAOYSA-N
XLogP6.22
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylfuran-2-carboxamide
CID 19463856
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19409760
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
CID 19465854
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 19461879
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19393937
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19406407
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[(3,4-diethoxyphenyl)methyl]furan-2-carboxamide
CID 19463791
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19399026
N-(1-benzylpyrazol-4-yl)-5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19397489
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19408811
ethyl 2-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19463739
5-[(4-bromo-2-chlorophenoxy)methyl]-N-(1-methylpiperidin-4-yl)furan-2-carboxamide
CID 19463799

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide (CID 19463738) is 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(COc2ccc(Br)cc2Cl)o1.
What is the InChIKey of 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide?
The InChIKey is LGIRASIITZUPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrClF5NO3/c19-7-1-3-10(9(20)5-7)28-6-8-2-4-11(29-8)18(27)26-17-15(24)13(22)12(21)14(23)16(17)25/h1-5H,6H2,(H,26,27).
What are the key properties of 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide?
5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 19463738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).