2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C28H32BO4P — CID 175870467

IUPAC2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C(c1ccc(OC)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32BO4P/c1-21(29-32-27(2,3)28(4,5)33-29)26(22-17-19-23(31-6)20-18-22)34(30,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,26H,1H2,2-6H3
InChIKeyCSIZPCCEORCALB-UHFFFAOYSA-N
MW474.35 g/mol
LogP5.94
Rot. Bonds7

About 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 175870467) has the molecular formula C28H32BO4P and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID175870467
Molecular FormulaC28H32BO4P
Molecular Weight474.35 g/mol
Exact Mass474.21
IUPAC Name2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(B1OC(C)(C)C(C)(C)O1)C(c1ccc(OC)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32BO4P/c1-21(29-32-27(2,3)28(4,5)33-29)26(22-17-19-23(31-6)20-18-22)34(30,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,26H,1H2,2-6H3
InChIKeyCSIZPCCEORCALB-UHFFFAOYSA-N
XLogP5.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-diphenylphosphoryl-3-thiophen-3-ylprop-1-en-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168865589
1-[(3S)-3-diphenylphosphoryl-3-phenylprop-1-en-2-yl]-4-methoxybenzene
CID 101399397
2-bis(4-methoxyphenyl)phosphoryl-1,2-diphenylethanone
CID 155683528
1-[chloro(diphenylphosphoryl)methyl]-4-methoxybenzene
CID 11002796
(1S,2S)-2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-ol
CID 13152614
2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102503580
2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-one
CID 13203114
[(1S,2R)-2-diphenylphosphoryl-4-hydroxy-1-(4-methoxyphenyl)butyl] acetate
CID 11797281
3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
CID 12024911
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
N-[(S)-diphenylphosphoryl(furan-2-yl)methyl]-4-methoxyaniline
CID 98528394

Frequently Asked Questions

What is the IUPAC name of 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 175870467) is 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(B1OC(C)(C)C(C)(C)O1)C(c1ccc(OC)cc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CSIZPCCEORCALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BO4P/c1-21(29-32-27(2,3)28(4,5)33-29)26(22-17-19-23(31-6)20-18-22)34(30,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,26H,1H2,2-6H3.
What are the key properties of 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 474.35 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-diphenylphosphoryl-3-(4-methoxyphenyl)prop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 175870467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).