2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H31BO4 — CID 89054038

IUPAC2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=Cc1cccc(OCCCOCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H31BO4/c1-6-20-14-10-15-21(22(20)25-28-23(2,3)24(4,5)29-25)27-17-11-16-26-18-19-12-8-7-9-13-19/h6-10,12-15H,1,11,16-18H2,2-5H3
InChIKeyKPSPTAKXISUFES-UHFFFAOYSA-N
MW394.32 g/mol
LogP4.61
Rot. Bonds9

About 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 89054038) has the molecular formula C24H31BO4 and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID89054038
Molecular FormulaC24H31BO4
Molecular Weight394.32 g/mol
Exact Mass394.23
IUPAC Name2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=Cc1cccc(OCCCOCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H31BO4/c1-6-20-14-10-15-21(22(20)25-28-23(2,3)24(4,5)29-25)27-17-11-16-26-18-19-12-8-7-9-13-19/h6-10,12-15H,1,11,16-18H2,2-5H3
InChIKeyKPSPTAKXISUFES-UHFFFAOYSA-N
XLogP4.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87421696
3-(2-phenylethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 170993688
4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 86664744
2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172610275
3-(4-aminobutoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112827
2-(2-butoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890832
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515161
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176548481
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70816484

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 89054038) is 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=Cc1cccc(OCCCOCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KPSPTAKXISUFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BO4/c1-6-20-14-10-15-21(22(20)25-28-23(2,3)24(4,5)29-25)27-17-11-16-26-18-19-12-8-7-9-13-19/h6-10,12-15H,1,11,16-18H2,2-5H3.
What are the key properties of 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 394.32 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 89054038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).