[4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid

C32H37BO4 — CID 158183292

IUPAC[4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid
SMILESC=C(c1ccc(C(=O)COCc2ccc(B(O)O)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H37BO4/c1-21-17-28-29(32(5,6)16-15-31(28,3)4)18-27(21)22(2)24-9-11-25(12-10-24)30(34)20-37-19-23-7-13-26(14-8-23)33(35)36/h7-14,17-18,35-36H,2,15-16,19-20H2,1,3-6H3
InChIKeyFYVWCEQPZNAMGN-UHFFFAOYSA-N
MW496.46 g/mol
LogP5.48
Rot. Bonds8

About [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid

[4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid (PubChem CID 158183292) has the molecular formula C32H37BO4 and a molecular weight of 496.46 g/mol. Its IUPAC name is [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid
PubChem CID158183292
Molecular FormulaC32H37BO4
Molecular Weight496.46 g/mol
Exact Mass496.28
IUPAC Name[4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid
SMILESC=C(c1ccc(C(=O)COCc2ccc(B(O)O)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H37BO4/c1-21-17-28-29(32(5,6)16-15-31(28,3)4)18-27(21)22(2)24-9-11-25(12-10-24)30(34)20-37-19-23-7-13-26(14-8-23)33(35)36/h7-14,17-18,35-36H,2,15-16,19-20H2,1,3-6H3
InChIKeyFYVWCEQPZNAMGN-UHFFFAOYSA-N
XLogP5.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid (CID 158183292) is [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid is C=C(c1ccc(C(=O)COCc2ccc(B(O)O)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid?
The InChIKey is FYVWCEQPZNAMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BO4/c1-21-17-28-29(32(5,6)16-15-31(28,3)4)18-27(21)22(2)24-9-11-25(12-10-24)30(34)20-37-19-23-7-13-26(14-8-23)33(35)36/h7-14,17-18,35-36H,2,15-16,19-20H2,1,3-6H3.
What are the key properties of [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid?
[4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid has a molecular weight of 496.46 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-oxo-2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]ethoxy]methyl]phenyl]boronic acid is sourced from PubChem (CID 158183292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).