5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile

C22H11Cl2FN2O2 — CID 59692044

IUPAC5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)ccc1F
InChIInChI=1S/C22H11Cl2FN2O2/c23-14-3-5-15(17(24)9-14)21(28)22-20(27)16-4-1-12(8-19(16)29-22)11-2-6-18(25)13(7-11)10-26/h1-9H,27H2
InChIKeyQGBQIFAPMLKOQA-UHFFFAOYSA-N
MW425.25 g/mol
LogP6.23
Rot. Bonds3

About 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile

5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile (PubChem CID 59692044) has the molecular formula C22H11Cl2FN2O2 and a molecular weight of 425.25 g/mol. Its IUPAC name is 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile
PubChem CID59692044
Molecular FormulaC22H11Cl2FN2O2
Molecular Weight425.25 g/mol
Exact Mass424.02
IUPAC Name5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)ccc1F
InChIInChI=1S/C22H11Cl2FN2O2/c23-14-3-5-15(17(24)9-14)21(28)22-20(27)16-4-1-12(8-19(16)29-22)11-2-6-18(25)13(7-11)10-26/h1-9H,27H2
InChIKeyQGBQIFAPMLKOQA-UHFFFAOYSA-N
XLogP6.23
TPSA80.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.25
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile (CID 59692044) is 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile is N#Cc1cc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)ccc1F.
What is the InChIKey of 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile?
The InChIKey is QGBQIFAPMLKOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2FN2O2/c23-14-3-5-15(17(24)9-14)21(28)22-20(27)16-4-1-12(8-19(16)29-22)11-2-6-18(25)13(7-11)10-26/h1-9H,27H2.
What are the key properties of 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile?
5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile has a molecular weight of 425.25 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59692044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).