2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine

C52H40BClF4N4O4 — CID 161232867

IUPAC2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4cccc(F)c4F)ccn3)cccc12.Cc1ccc2c(n1)oc1c(B3OC(C)(C)C(C)(C)O3)cccc12.Fc1cccc(-c2ccnc(Cl)c2)c1F
InChIInChI=1S/C23H14F2N2O.C18H20BNO3.C11H6ClF2N/c1-13-8-9-17-16-5-2-6-18(22(16)28-23(17)27-13)20-12-14(10-11-26-20)15-4-3-7-19(24)21(15)25;1-11-9-10-13-12-7-6-8-14(15(12)21-16(13)20-11)19-22-17(2,3)18(4,5)23-19;12-10-6-7(4-5-15-10)8-2-1-3-9(13)11(8)14/h2-12H,1H3;6-10H,1-5H3;1-6H
InChIKeyUYZIBNOAXYEXHR-UHFFFAOYSA-N
MW907.17 g/mol
LogP13.57
Rot. Bonds4

About 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine

2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 161232867) has the molecular formula C52H40BClF4N4O4 and a molecular weight of 907.17 g/mol. Its IUPAC name is 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID161232867
Molecular FormulaC52H40BClF4N4O4
Molecular Weight907.17 g/mol
Exact Mass906.28
IUPAC Name2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4cccc(F)c4F)ccn3)cccc12.Cc1ccc2c(n1)oc1c(B3OC(C)(C)C(C)(C)O3)cccc12.Fc1cccc(-c2ccnc(Cl)c2)c1F
InChIInChI=1S/C23H14F2N2O.C18H20BNO3.C11H6ClF2N/c1-13-8-9-17-16-5-2-6-18(22(16)28-23(17)27-13)20-12-14(10-11-26-20)15-4-3-7-19(24)21(15)25;1-11-9-10-13-12-7-6-8-14(15(12)21-16(13)20-11)19-22-17(2,3)18(4,5)23-19;12-10-6-7(4-5-15-10)8-2-1-3-9(13)11(8)14/h2-12H,1H3;6-10H,1-5H3;1-6H
InChIKeyUYZIBNOAXYEXHR-UHFFFAOYSA-N
XLogP13.57
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.17
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 90121594
8-[4-(3-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 90121582
2-methyl-8-[4-(4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778940
2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778917
2-methyl-8-[4-(3-propan-2-ylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 90121498
2-methyl-8-[4-(2-methyl-4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779070
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
CID 162503281
8-[4-[4,6-di(propan-2-yl)-2-pyridinyl]-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 170365401
2-methyl-8-(3-pyridin-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 140760585
8-(4-benzyl-2-pyridinyl)-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 162707390
2-(6-fluorodibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170931267
2,7-dimethyl-8-[4-(2,3,4,5,6-pentafluorophenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 90138452

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 161232867) is 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4cccc(F)c4F)ccn3)cccc12.Cc1ccc2c(n1)oc1c(B3OC(C)(C)C(C)(C)O3)cccc12.Fc1cccc(-c2ccnc(Cl)c2)c1F.
What is the InChIKey of 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is UYZIBNOAXYEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2O.C18H20BNO3.C11H6ClF2N/c1-13-8-9-17-16-5-2-6-18(22(16)28-23(17)27-13)20-12-14(10-11-26-20)15-4-3-7-19(24)21(15)25;1-11-9-10-13-12-7-6-8-14(15(12)21-16(13)20-11)19-22-17(2,3)18(4,5)23-19;12-10-6-7(4-5-15-10)8-2-1-3-9(13)11(8)14/h2-12H,1H3;6-10H,1-5H3;1-6H.
What are the key properties of 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine?
2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 907.17 g/mol, XLogP of 13.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,3-difluorophenyl)pyridine;8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161232867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).