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

C21H11Cl2FN2O3 — CID 89289475

IUPAC[3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc(N=O)c3)ccc12
InChIInChI=1S/C21H11Cl2FN2O3/c22-12-2-4-15(17(23)8-12)20(27)21-19(25)16-3-1-10(7-18(16)29-21)11-5-13(24)9-14(6-11)26-28/h1-9H,25H2
InChIKeyLURMZZNZGFZSJB-UHFFFAOYSA-N
MW429.23 g/mol
LogP6.76
Rot. Bonds4

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

[3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 89289475) has the molecular formula C21H11Cl2FN2O3 and a molecular weight of 429.23 g/mol. Its IUPAC name is [3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
PubChem CID89289475
Molecular FormulaC21H11Cl2FN2O3
Molecular Weight429.23 g/mol
Exact Mass428.01
IUPAC Name[3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc(N=O)c3)ccc12
InChIInChI=1S/C21H11Cl2FN2O3/c22-12-2-4-15(17(23)8-12)20(27)21-19(25)16-3-1-10(7-18(16)29-21)11-5-13(24)9-14(6-11)26-28/h1-9H,25H2
InChIKeyLURMZZNZGFZSJB-UHFFFAOYSA-N
XLogP6.76
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (CID 89289475) is [3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is Nc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cc(F)cc(N=O)c3)ccc12.
What is the InChIKey of [3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is LURMZZNZGFZSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN2O3/c22-12-2-4-15(17(23)8-12)20(27)21-19(25)16-3-1-10(7-18(16)29-21)11-5-13(24)9-14(6-11)26-28/h1-9H,25H2.
What are the key properties of [3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
[3-amino-6-(3-fluoro-5-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 429.23 g/mol, XLogP of 6.76, 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-nitrosophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 89289475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).