7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine

C17H17BClNO3 — CID 168785594

IUPAC7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCC1(C)OB(c2ccnc3oc4cc(Cl)ccc4c23)OC1(C)C
InChIInChI=1S/C17H17BClNO3/c1-16(2)17(3,4)23-18(22-16)12-7-8-20-15-14(12)11-6-5-10(19)9-13(11)21-15/h5-9H,1-4H3
InChIKeyZRBUSWWWUILIDY-UHFFFAOYSA-N
MW329.59 g/mol
LogP3.93
Rot. Bonds1

About 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine

7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168785594) has the molecular formula C17H17BClNO3 and a molecular weight of 329.59 g/mol. Its IUPAC name is 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID168785594
Molecular FormulaC17H17BClNO3
Molecular Weight329.59 g/mol
Exact Mass329.10
IUPAC Name7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCC1(C)OB(c2ccnc3oc4cc(Cl)ccc4c23)OC1(C)C
InChIInChI=1S/C17H17BClNO3/c1-16(2)17(3,4)23-18(22-16)12-7-8-20-15-14(12)11-6-5-10(19)9-13(11)21-15/h5-9H,1-4H3
InChIKeyZRBUSWWWUILIDY-UHFFFAOYSA-N
XLogP3.93
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 168785594) is 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine is CC1(C)OB(c2ccnc3oc4cc(Cl)ccc4c23)OC1(C)C.
What is the InChIKey of 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ZRBUSWWWUILIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BClNO3/c1-16(2)17(3,4)23-18(22-16)12-7-8-20-15-14(12)11-6-5-10(19)9-13(11)21-15/h5-9H,1-4H3.
What are the key properties of 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine?
7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 329.59 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168785594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).