ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane

C18H27BO3 — CID 145053982

IUPACethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane
SMILESCC.Cc1cccc2c(CB3OC(C)(C)C(C)(C)O3)coc12
InChIInChI=1S/C16H21BO3.C2H6/c1-11-7-6-8-13-12(10-18-14(11)13)9-17-19-15(2,3)16(4,5)20-17;1-2/h6-8,10H,9H2,1-5H3;1-2H3
InChIKeyWUKAHSDLLGOXKR-UHFFFAOYSA-N
MW302.22 g/mol
LogP4.94
Rot. Bonds2

About ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane

ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane (PubChem CID 145053982) has the molecular formula C18H27BO3 and a molecular weight of 302.22 g/mol. Its IUPAC name is ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane
PubChem CID145053982
Molecular FormulaC18H27BO3
Molecular Weight302.22 g/mol
Exact Mass302.21
IUPAC Nameethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane
SMILESCC.Cc1cccc2c(CB3OC(C)(C)C(C)(C)O3)coc12
InChIInChI=1S/C16H21BO3.C2H6/c1-11-7-6-8-13-12(10-18-14(11)13)9-17-19-15(2,3)16(4,5)20-17;1-2/h6-8,10H,9H2,1-5H3;1-2H3
InChIKeyWUKAHSDLLGOXKR-UHFFFAOYSA-N
XLogP4.94
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

(7-methyl-1-benzofuran-3-yl)methyl methanesulfonate
CID 90300126
3-[(4-chlorophenoxy)methyl]-7-methyl-1-benzofuran
CID 117186097
2-[(3-chloro-2-fluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163272203
2-[(2-chloro-3-methoxyphenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171373977
tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate
CID 156725453
3-buta-1,3-dienyl-7-methyl-1-benzofuran
CID 123923676
1-(7-methyl-1-benzofuran-3-yl)ethanone
CID 53403060
3-(bromomethyl)-7-methyl-1-benzofuran;(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(4-methyl-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2-hydroxy-3-methylbenzaldehyde;(7-methyl-1-benzofuran-3-yl)methanol;(1R)-2-(4-methyl-1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine;methyl 7-methyl-1-benzofuran-3-carboxylate;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane;(1S,2S,8S)-2,9,9-trimethyl-4-[(7-methyl-1-benzofuran-3-yl)methyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 164985317
1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
CID 158315130
4,4,5,5-tetramethyl-2-(7-methyl-1-benzofuran-4-yl)-1,3,2-dioxaborolane
CID 170913460
7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzofuran
CID 117181030
3-benzyl-7-bromo-1-benzofuran
CID 59344886

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane?
The IUPAC name of ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane (CID 145053982) is ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane?
The canonical SMILES for ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane is CC.Cc1cccc2c(CB3OC(C)(C)C(C)(C)O3)coc12.
What is the InChIKey of ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane?
The InChIKey is WUKAHSDLLGOXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO3.C2H6/c1-11-7-6-8-13-12(10-18-14(11)13)9-17-19-15(2,3)16(4,5)20-17;1-2/h6-8,10H,9H2,1-5H3;1-2H3.
What are the key properties of ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane?
ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane has a molecular weight of 302.22 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,5,5-tetramethyl-2-[(7-methyl-1-benzofuran-3-yl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 145053982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).