5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide

C19H12ClF3N2O6 — CID 19459716

IUPAC5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1OC(F)F)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C19H12ClF3N2O6/c20-13-4-2-11(25(27)28)8-16(13)29-9-12-3-6-15(30-12)18(26)24-14-5-1-10(21)7-17(14)31-19(22)23/h1-8,19H,9H2,(H,24,26)
InChIKeyYAHIYHQMLPGKQS-UHFFFAOYSA-N
MW456.76 g/mol
LogP5.41
Rot. Bonds8

About 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide

5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide (PubChem CID 19459716) has the molecular formula C19H12ClF3N2O6 and a molecular weight of 456.76 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide
PubChem CID19459716
Molecular FormulaC19H12ClF3N2O6
Molecular Weight456.76 g/mol
Exact Mass456.03
IUPAC Name5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1OC(F)F)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C19H12ClF3N2O6/c20-13-4-2-11(25(27)28)8-16(13)29-9-12-3-6-15(30-12)18(26)24-14-5-1-10(21)7-17(14)31-19(22)23/h1-8,19H,9H2,(H,24,26)
InChIKeyYAHIYHQMLPGKQS-UHFFFAOYSA-N
XLogP5.41
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-5-nitrophenoxy)methyl]-N-(2-fluoro-5-methylphenyl)furan-2-carboxamide
CID 19459513
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19459453
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(3-hydroxyphenyl)furan-2-carboxamide
CID 19459722
N-(2-chloro-5-nitrophenyl)-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19415750
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(difluoromethoxy)-5-methylphenyl]furan-2-carboxamide
CID 19453001
N-[3-chloro-4-(difluoromethoxy)phenyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19452984
5-[(2-chloro-4-fluorophenoxy)methyl]-N-(2-nitrophenyl)furan-2-carboxamide
CID 19452993
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19459630
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19447050
5-[(2,3-dichlorophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]furan-2-carboxamide
CID 19415778
5-[(2-chloro-5-nitrophenoxy)methyl]-N-cycloheptylfuran-2-carboxamide
CID 19459447

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide (CID 19459716) is 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide is O=C(Nc1ccc(F)cc1OC(F)F)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide?
The InChIKey is YAHIYHQMLPGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O6/c20-13-4-2-11(25(27)28)8-16(13)29-9-12-3-6-15(30-12)18(26)24-14-5-1-10(21)7-17(14)31-19(22)23/h1-8,19H,9H2,(H,24,26).
What are the key properties of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide?
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide has a molecular weight of 456.76 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]furan-2-carboxamide is sourced from PubChem (CID 19459716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).