2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H22BClO3 — CID 157440527

IUPAC2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2O1
InChIInChI=1S/C16H22BClO3/c1-6-12-8-10-7-11(9-13(18)14(10)19-12)17-20-15(2,3)16(4,5)21-17/h7,9,12H,6,8H2,1-5H3
InChIKeyPGSVFFLJJQBOQA-UHFFFAOYSA-N
MW308.61 g/mol
LogP3.35
Rot. Bonds2

About 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157440527) has the molecular formula C16H22BClO3 and a molecular weight of 308.61 g/mol. Its IUPAC name is 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157440527
Molecular FormulaC16H22BClO3
Molecular Weight308.61 g/mol
Exact Mass308.14
IUPAC Name2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCC1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2O1
InChIInChI=1S/C16H22BClO3/c1-6-12-8-10-7-11(9-13(18)14(10)19-12)17-20-15(2,3)16(4,5)21-17/h7,9,12H,6,8H2,1-5H3
InChIKeyPGSVFFLJJQBOQA-UHFFFAOYSA-N
XLogP3.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
CID 90190165
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 90190812
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 74888619
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane
CID 140887341
9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 70977855
1-[8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 174187204
2-[3-chloro-4-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 75486166
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
CID 79661640

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157440527) is 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCC1Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2O1.
What is the InChIKey of 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PGSVFFLJJQBOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BClO3/c1-6-12-8-10-7-11(9-13(18)14(10)19-12)17-20-15(2,3)16(4,5)21-17/h7,9,12H,6,8H2,1-5H3.
What are the key properties of 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 308.61 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-ethyl-2,3-dihydro-1-benzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157440527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).