2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H23BClFO3 — CID 171112920

IUPAC2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl
InChIInChI=1S/C17H23BClFO3/c1-16(2)17(3,4)23-18(22-16)15(20)13(10-11-21-5)12-8-6-7-9-14(12)19/h6-9H,10-11H2,1-5H3
InChIKeyPRDMECJPXVTAAV-UHFFFAOYSA-N
MW340.63 g/mol
LogP4.69
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112920) has the molecular formula C17H23BClFO3 and a molecular weight of 340.63 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171112920
Molecular FormulaC17H23BClFO3
Molecular Weight340.63 g/mol
Exact Mass340.14
IUPAC Name2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl
InChIInChI=1S/C17H23BClFO3/c1-16(2)17(3,4)23-18(22-16)15(20)13(10-11-21-5)12-8-6-7-9-14(12)19/h6-9H,10-11H2,1-5H3
InChIKeyPRDMECJPXVTAAV-UHFFFAOYSA-N
XLogP4.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 54.69
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

2-((E)-2-(2-chlorophenyl)ethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72942450
2-(3-Chloro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23445107
2-(4-Chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 3767641
2-(4-Chloro-3-(difluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 22240127
2-(4-Chloro-2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739404
(2-Chloro-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 68110324
2-(3-Chloro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72221122
(2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol
CID 75487013
2-(3-Chloro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79016261
2-(3-Chloro-4-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123340739
2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131245413
2-[3-Chloro-2-(difluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133627179

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112920) is 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PRDMECJPXVTAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BClFO3/c1-16(2)17(3,4)23-18(22-16)15(20)13(10-11-21-5)12-8-6-7-9-14(12)19/h6-9H,10-11H2,1-5H3.
What are the key properties of 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 340.63 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-1-fluoro-4-methoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).