methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate

C21H12F7NO5 — CID 19449044

IUPACmethyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)cc1
InChIInChI=1S/C21H12F7NO5/c1-32-20(31)9-2-4-10(5-3-9)33-8-11-6-7-12(34-11)19(30)29-18-16(24)14(22)13(21(26,27)28)15(23)17(18)25/h2-7H,8H2,1H3,(H,29,30)
InChIKeyCPSJQFGEQAQZPL-UHFFFAOYSA-N
MW491.32 g/mol
LogP5.47
Rot. Bonds6

About methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19449044) has the molecular formula C21H12F7NO5 and a molecular weight of 491.32 g/mol. Its IUPAC name is methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19449044
Molecular FormulaC21H12F7NO5
Molecular Weight491.32 g/mol
Exact Mass491.06
IUPAC Namemethyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)cc1
InChIInChI=1S/C21H12F7NO5/c1-32-20(31)9-2-4-10(5-3-9)33-8-11-6-7-12(34-11)19(30)29-18-16(24)14(22)13(21(26,27)28)15(23)17(18)25/h2-7H,8H2,1H3,(H,29,30)
InChIKeyCPSJQFGEQAQZPL-UHFFFAOYSA-N
XLogP5.47
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.32
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

methyl 4-[[5-[[2-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448946
5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19450727
methyl 4-[[5-[(2,6-dibromo-4-nitrophenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448964
methyl 4-[[5-[[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19286538
dimethyl 5-[[5-[(4-ethylphenoxy)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19415870
methyl 4-[[5-[(5-chloro-2-hydroxyphenyl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448963
methyl 4-[[5-(cyclododecylcarbamoyl)furan-2-yl]methoxy]benzoate
CID 17024109
methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19337987
5-[(4-fluorophenoxy)methyl]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 36579789
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 19461879
methyl 1-ethyl-4-[[5-[(4-methoxycarbonylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19449114
5-[(4-fluorophenoxy)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 27228908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19449044) is methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(F)c(F)c(C(F)(F)F)c(F)c3F)o2)cc1.
What is the InChIKey of methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is CPSJQFGEQAQZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7NO5/c1-32-20(31)9-2-4-10(5-3-9)33-8-11-6-7-12(34-11)19(30)29-18-16(24)14(22)13(21(26,27)28)15(23)17(18)25/h2-7H,8H2,1H3,(H,29,30).
What are the key properties of methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 491.32 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19449044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).