N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide

C19H13FN2O6 — CID 99804713

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O6/c20-13-2-4-14(5-3-13)21(19(23)16-7-8-18(28-16)22(24)25)10-12-1-6-15-17(9-12)27-11-26-15/h1-9H,10-11H2
InChIKeyFXJJSLPZKCLXSN-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide (PubChem CID 99804713) has the molecular formula C19H13FN2O6 and a molecular weight of 384.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide
PubChem CID99804713
Molecular FormulaC19H13FN2O6
Molecular Weight384.32 g/mol
Exact Mass384.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O6/c20-13-2-4-14(5-3-13)21(19(23)16-7-8-18(28-16)22(24)25)10-12-1-6-15-17(9-12)27-11-26-15/h1-9H,10-11H2
InChIKeyFXJJSLPZKCLXSN-UHFFFAOYSA-N
XLogP3.90
TPSA95.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
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

N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)acetamide
CID 56781359
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide
CID 2807250
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 119319750
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-methoxybutanamide;hydrochloride
CID 120591840
N-ethyl-5-nitro-N-phenylfuran-2-carboxamide
CID 773502
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2627473
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630510
N-[(4-fluorophenyl)methyl]-N-(4-iodophenyl)-3,5-dinitrobenzamide
CID 2237872

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide (CID 99804713) is N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide is O=C(c1ccc([N+](=O)[O-])o1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide?
The InChIKey is FXJJSLPZKCLXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O6/c20-13-2-4-14(5-3-13)21(19(23)16-7-8-18(28-16)22(24)25)10-12-1-6-15-17(9-12)27-11-26-15/h1-9H,10-11H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide has a molecular weight of 384.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 99804713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).