5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide

C22H19F4NO3 — CID 19450727

IUPAC5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3c(F)c(F)cc(F)c3F)o2)cc1
InChIInChI=1S/C22H19F4NO3/c1-22(2,3)12-4-6-13(7-5-12)29-11-14-8-9-17(30-14)21(28)27-20-18(25)15(23)10-16(24)19(20)26/h4-10H,11H2,1-3H3,(H,27,28)
InChIKeyXGKAQFOCVNCGQO-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.96
Rot. Bonds5

About 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide

5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide (PubChem CID 19450727) has the molecular formula C22H19F4NO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
PubChem CID19450727
Molecular FormulaC22H19F4NO3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3c(F)c(F)cc(F)c3F)o2)cc1
InChIInChI=1S/C22H19F4NO3/c1-22(2,3)12-4-6-13(7-5-12)29-11-14-8-9-17(30-14)21(28)27-20-18(25)15(23)10-16(24)19(20)26/h4-10H,11H2,1-3H3,(H,27,28)
InChIKeyXGKAQFOCVNCGQO-UHFFFAOYSA-N
XLogP5.96
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19453386
5-[(4-tert-butylphenoxy)methyl]-N-[4-(difluoromethoxy)-2-methylphenyl]furan-2-carboxamide
CID 19452486
5-[(4-tert-butylphenoxy)methyl]-N-(2,3-dimethylphenyl)furan-2-carboxamide
CID 19450723
5-[(4-tert-butylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 19452355
5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19286546
methyl 4-[[5-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449044
5-[(4-tert-butylphenoxy)methyl]-N-cyclohexylfuran-2-carboxamide
CID 998142
5-[(4-tert-butylphenoxy)methyl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]furan-2-carboxamide
CID 95741087
N-(2-hydroxyphenyl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455386
4-[[5-[(4-tert-butylphenoxy)methyl]furan-2-carbonyl]amino]butanoyl chloride
CID 19452402
5-[(4-tert-butylphenoxy)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 19452541
5-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19450736

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide (CID 19450727) is 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3c(F)c(F)cc(F)c3F)o2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide?
The InChIKey is XGKAQFOCVNCGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO3/c1-22(2,3)12-4-6-13(7-5-12)29-11-14-8-9-17(30-14)21(28)27-20-18(25)15(23)10-16(24)19(20)26/h4-10H,11H2,1-3H3,(H,27,28).
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide?
5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide has a molecular weight of 421.39 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 19450727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).