[3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

C20H11Cl3N2O2 — CID 59692022

IUPAC[3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccnc3Cl)ccc12
InChIInChI=1S/C20H11Cl3N2O2/c21-11-4-6-13(15(22)9-11)18(26)19-17(24)14-5-3-10(8-16(14)27-19)12-2-1-7-25-20(12)23/h1-9H,24H2
InChIKeyOZHOHRWCICZZON-UHFFFAOYSA-N
MW417.68 g/mol
LogP6.27
Rot. Bonds3

About [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone

[3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 59692022) has the molecular formula C20H11Cl3N2O2 and a molecular weight of 417.68 g/mol. Its IUPAC name is [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
PubChem CID59692022
Molecular FormulaC20H11Cl3N2O2
Molecular Weight417.68 g/mol
Exact Mass415.99
IUPAC Name[3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
SMILESNc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccnc3Cl)ccc12
InChIInChI=1S/C20H11Cl3N2O2/c21-11-4-6-13(15(22)9-11)18(26)19-17(24)14-5-3-10(8-16(14)27-19)12-2-1-7-25-20(12)23/h1-9H,24H2
InChIKeyOZHOHRWCICZZON-UHFFFAOYSA-N
XLogP6.27
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone (CID 59692022) is [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is Nc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccnc3Cl)ccc12.
What is the InChIKey of [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is OZHOHRWCICZZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3N2O2/c21-11-4-6-13(15(22)9-11)18(26)19-17(24)14-5-3-10(8-16(14)27-19)12-2-1-7-25-20(12)23/h1-9H,24H2.
What are the key properties of [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone?
[3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 417.68 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(2-chloro-3-pyridinyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 59692022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).