2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H29BO3 — CID 102503580

IUPAC2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc([C@@H](c2ccccc2)[C@@H](C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H29BO3/c1-16(23-25-21(2,3)22(4,5)26-23)20(17-10-8-7-9-11-17)18-12-14-19(24-6)15-13-18/h7-16,20H,1-6H3/t16-,20-/m1/s1
InChIKeyRUOMYCORMRRHHC-OXQOHEQNSA-N
MW352.28 g/mol
LogP5.31
Rot. Bonds5

About 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102503580) has the molecular formula C22H29BO3 and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102503580
Molecular FormulaC22H29BO3
Molecular Weight352.28 g/mol
Exact Mass352.22
IUPAC Name2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc([C@@H](c2ccccc2)[C@@H](C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C22H29BO3/c1-16(23-25-21(2,3)22(4,5)26-23)20(17-10-8-7-9-11-17)18-12-14-19(24-6)15-13-18/h7-16,20H,1-6H3/t16-,20-/m1/s1
InChIKeyRUOMYCORMRRHHC-OXQOHEQNSA-N
XLogP5.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.28
LogP ≤ 55.31
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

(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
2-[1-(6-methoxynaphthalen-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153315416
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477859
2-[1-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102424460
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477870
N,N-bis(4-methoxyphenyl)-4-[1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]ethyl]aniline
CID 122213580
2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175870467
2-[2-(6-methoxynaphthalen-2-yl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174747907
4,4,5,5-tetramethyl-2-(1-phenylethoxy)-1,3,2-dioxaborolane
CID 102508609
4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
CID 134686817
1-methoxy-4-[(1S,2S)-2-[2-[(1S,2S)-2-[2-[(1S,2S)-2-(4-methoxyphenyl)-1,2-diphenylethoxy]ethoxy]-1,2-diphenylethoxy]ethoxy]-1,2-diphenylethyl]benzene
CID 101271686

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102503580) is 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc([C@@H](c2ccccc2)[C@@H](C)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RUOMYCORMRRHHC-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H29BO3/c1-16(23-25-21(2,3)22(4,5)26-23)20(17-10-8-7-9-11-17)18-12-14-19(24-6)15-13-18/h7-16,20H,1-6H3/t16-,20-/m1/s1.
What are the key properties of 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 352.28 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102503580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).