2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H40BFO7 — CID 154608200

IUPAC2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCOCCOCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C22H40BFO7/c1-20(2)21(3,4)31-23(30-20)19-6-8-22(24,9-7-19)18-29-17-16-28-15-14-27-13-12-26-11-10-25-5/h6H,7-18H2,1-5H3
InChIKeyHNVPEKBGYUPVSD-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.15
Rot. Bonds15

About 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154608200) has the molecular formula C22H40BFO7 and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154608200
Molecular FormulaC22H40BFO7
Molecular Weight446.37 g/mol
Exact Mass446.29
IUPAC Name2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCOCCOCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C22H40BFO7/c1-20(2)21(3,4)31-23(30-20)19-6-8-22(24,9-7-19)18-29-17-16-28-15-14-27-13-12-26-11-10-25-5/h6H,7-18H2,1-5H3
InChIKeyHNVPEKBGYUPVSD-UHFFFAOYSA-N
XLogP3.15
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154608200) is 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCCOCCOCCOCCOCC1(F)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HNVPEKBGYUPVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BFO7/c1-20(2)21(3,4)31-23(30-20)19-6-8-22(24,9-7-19)18-29-17-16-28-15-14-27-13-12-26-11-10-25-5/h6H,7-18H2,1-5H3.
What are the key properties of 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 446.37 g/mol, XLogP of 3.15, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154608200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).