[3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

C21H12ClFN2O4 — CID 59691954

IUPAC[3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C21H12ClFN2O4/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)29-21)11-2-1-3-14(8-11)25(27)28/h1-10H,24H2
InChIKeyCGWGUCAFXLISQN-UHFFFAOYSA-N
MW410.79 g/mol
LogP5.61
Rot. Bonds4

About [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone

[3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 59691954) has the molecular formula C21H12ClFN2O4 and a molecular weight of 410.79 g/mol. Its IUPAC name is [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID59691954
Molecular FormulaC21H12ClFN2O4
Molecular Weight410.79 g/mol
Exact Mass410.05
IUPAC Name[3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C21H12ClFN2O4/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)29-21)11-2-1-3-14(8-11)25(27)28/h1-10H,24H2
InChIKeyCGWGUCAFXLISQN-UHFFFAOYSA-N
XLogP5.61
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.79
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone (CID 59691954) is [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is Nc1c(C(=O)c2ccc(F)cc2Cl)oc2cc(-c3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is CGWGUCAFXLISQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN2O4/c22-17-10-13(23)5-7-15(17)20(26)21-19(24)16-6-4-12(9-18(16)29-21)11-2-1-3-14(8-11)25(27)28/h1-10H,24H2.
What are the key properties of [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone?
[3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 410.79 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 59691954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).