2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H20BClO3 — CID 162703708

IUPAC2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c3ccccc3cc3oc4cc(Cl)ccc4c23)OC1(C)C
InChIInChI=1S/C22H20BClO3/c1-21(2)22(3,4)27-23(26-21)20-15-8-6-5-7-13(15)11-18-19(20)16-10-9-14(24)12-17(16)25-18/h5-12H,1-4H3
InChIKeyDFCDFUFXYDHAEZ-UHFFFAOYSA-N
MW378.66 g/mol
LogP5.69
Rot. Bonds1

About 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162703708) has the molecular formula C22H20BClO3 and a molecular weight of 378.66 g/mol. Its IUPAC name is 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162703708
Molecular FormulaC22H20BClO3
Molecular Weight378.66 g/mol
Exact Mass378.12
IUPAC Name2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c3ccccc3cc3oc4cc(Cl)ccc4c23)OC1(C)C
InChIInChI=1S/C22H20BClO3/c1-21(2)22(3,4)27-23(26-21)20-15-8-6-5-7-13(15)11-18-19(20)16-10-9-14(24)12-17(16)25-18/h5-12H,1-4H3
InChIKeyDFCDFUFXYDHAEZ-UHFFFAOYSA-N
XLogP5.69
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.66
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(9-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 147449169
7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 168785594
2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174098358
CID 160737271
CID 160737271
2-(8-chlorodibenzofuran-3-yl)-4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-2-yl-4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine;methane
CID 162009781
2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164999247
4,4,5,5-tetramethyl-2-(1,3,4-trideuterionaphtho[2,3-b][1]benzofuran-2-yl)-1,3,2-dioxaborolane
CID 176840847
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzofuran-9-yl-1,3,2-dioxaborolane
CID 140853408
4,4,5,5-tetramethyl-2-naphtho[3,2-b][1]benzofuran-8-yl-1,3,2-dioxaborolane
CID 131744275
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 142543722
2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174110681

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162703708) is 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2c3ccccc3cc3oc4cc(Cl)ccc4c23)OC1(C)C.
What is the InChIKey of 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DFCDFUFXYDHAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BClO3/c1-21(2)22(3,4)27-23(26-21)20-15-8-6-5-7-13(15)11-18-19(20)16-10-9-14(24)12-17(16)25-18/h5-12H,1-4H3.
What are the key properties of 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 378.66 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162703708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).