[3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

C21H11Cl2FN2O4 — CID 10310407

IUPAC[3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C21H11Cl2FN2O4/c22-12-2-4-15(17(23)8-12)20(27)21-19(25)16-3-1-10(7-18(16)30-21)11-5-13(24)9-14(6-11)26(28)29/h1-9H,25H2
InChIKeyDWWCEPUFYAQRAP-UHFFFAOYSA-N
MW445.23 g/mol
LogP6.27
Rot. Bonds4

About [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

[3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 10310407) has the molecular formula C21H11Cl2FN2O4 and a molecular weight of 445.23 g/mol. Its IUPAC name is [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
PubChem CID10310407
Molecular FormulaC21H11Cl2FN2O4
Molecular Weight445.23 g/mol
Exact Mass444.01
IUPAC Name[3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C21H11Cl2FN2O4/c22-12-2-4-15(17(23)8-12)20(27)21-19(25)16-3-1-10(7-18(16)30-21)11-5-13(24)9-14(6-11)26(28)29/h1-9H,25H2
InChIKeyDWWCEPUFYAQRAP-UHFFFAOYSA-N
XLogP6.27
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.23
LogP ≤ 56.27
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'}

Analyze [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (CID 10310407) is [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is Nc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is DWWCEPUFYAQRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN2O4/c22-12-2-4-15(17(23)8-12)20(27)21-19(25)16-3-1-10(7-18(16)30-21)11-5-13(24)9-14(6-11)26(28)29/h1-9H,25H2.
What are the key properties of [3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
[3-amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 445.23 g/mol, XLogP of 6.27, 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-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 10310407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).