N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide

C18H13FN2O4 — CID 36894750

IUPACN-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN2O4/c19-14-6-4-12(5-7-14)17-9-8-16(25-17)11-20-18(22)13-2-1-3-15(10-13)21(23)24/h1-10H,11H2,(H,20,22)
InChIKeyBEWFNGBXDKUKDU-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.92
Rot. Bonds5

About N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide

N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide (PubChem CID 36894750) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide
PubChem CID36894750
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC NameN-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN2O4/c19-14-6-4-12(5-7-14)17-9-8-16(25-17)11-20-18(22)13-2-1-3-15(10-13)21(23)24/h1-10H,11H2,(H,20,22)
InChIKeyBEWFNGBXDKUKDU-UHFFFAOYSA-N
XLogP3.92
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide (CID 36894750) is N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide is O=C(NCc1ccc(-c2ccc(F)cc2)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide?
The InChIKey is BEWFNGBXDKUKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4/c19-14-6-4-12(5-7-14)17-9-8-16(25-17)11-20-18(22)13-2-1-3-15(10-13)21(23)24/h1-10H,11H2,(H,20,22).
What are the key properties of N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide?
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide has a molecular weight of 340.31 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 36894750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).