4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane

C20H25BO3 — CID 171477859

IUPAC4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane
SMILESC[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H25BO3/c1-15(21-23-19(2,3)20(4,5)24-21)16-11-13-18(14-12-16)22-17-9-7-6-8-10-17/h6-15H,1-5H3/t15-/m1/s1
InChIKeyBVHKHLRETNBLQG-OAHLLOKOSA-N
MW324.23 g/mol
LogP5.21
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane (PubChem CID 171477859) has the molecular formula C20H25BO3 and a molecular weight of 324.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane
PubChem CID171477859
Molecular FormulaC20H25BO3
Molecular Weight324.23 g/mol
Exact Mass324.19
IUPAC Name4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane
SMILESC[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H25BO3/c1-15(21-23-19(2,3)20(4,5)24-21)16-11-13-18(14-12-16)22-17-9-7-6-8-10-17/h6-15H,1-5H3/t15-/m1/s1
InChIKeyBVHKHLRETNBLQG-OAHLLOKOSA-N
XLogP5.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.23
LogP ≤ 55.21
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

4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477870
2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101011118
2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102503580
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315416
1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
2-(2-methoxy-4-phenoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915674
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
(1S)-N-methyl-1-(4-phenoxyphenyl)ethanamine
CID 67664030
4,4,5,5-tetramethyl-2-[(1R)-1-phenyl-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 139203595
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
2-(4-phenoxyphenyl)propanoic acid
CID 527817

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane (CID 171477859) is 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane is C[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane?
The InChIKey is BVHKHLRETNBLQG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25BO3/c1-15(21-23-19(2,3)20(4,5)24-21)16-11-13-18(14-12-16)22-17-9-7-6-8-10-17/h6-15H,1-5H3/t15-/m1/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane has a molecular weight of 324.23 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 171477859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).