[3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid

C23H30BFN2O4 — CID 90431994

IUPAC[3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
SMILESC=C(c1cc(C)cc(C)c1)N(NC(=O)c1ccc(COC)c(B(O)O)c1F)C(C)(C)C
InChIInChI=1S/C23H30BFN2O4/c1-14-10-15(2)12-18(11-14)16(3)27(23(4,5)6)26-22(28)19-9-8-17(13-31-7)20(21(19)25)24(29)30/h8-12,29-30H,3,13H2,1-2,4-7H3,(H,26,28)
InChIKeyMXKFSXSJAZVABY-UHFFFAOYSA-N
MW428.31 g/mol
LogP2.68
Rot. Bonds7

About [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid

[3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid (PubChem CID 90431994) has the molecular formula C23H30BFN2O4 and a molecular weight of 428.31 g/mol. Its IUPAC name is [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
PubChem CID90431994
Molecular FormulaC23H30BFN2O4
Molecular Weight428.31 g/mol
Exact Mass428.23
IUPAC Name[3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
SMILESC=C(c1cc(C)cc(C)c1)N(NC(=O)c1ccc(COC)c(B(O)O)c1F)C(C)(C)C
InChIInChI=1S/C23H30BFN2O4/c1-14-10-15(2)12-18(11-14)16(3)27(23(4,5)6)26-22(28)19-9-8-17(13-31-7)20(21(19)25)24(29)30/h8-12,29-30H,3,13H2,1-2,4-7H3,(H,26,28)
InChIKeyMXKFSXSJAZVABY-UHFFFAOYSA-N
XLogP2.68
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The IUPAC name of [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid (CID 90431994) is [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid is C=C(c1cc(C)cc(C)c1)N(NC(=O)c1ccc(COC)c(B(O)O)c1F)C(C)(C)C.
What is the InChIKey of [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The InChIKey is MXKFSXSJAZVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BFN2O4/c1-14-10-15(2)12-18(11-14)16(3)27(23(4,5)6)26-22(28)19-9-8-17(13-31-7)20(21(19)25)24(29)30/h8-12,29-30H,3,13H2,1-2,4-7H3,(H,26,28).
What are the key properties of [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
[3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid has a molecular weight of 428.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[tert-butyl-[1-(3,5-dimethylphenyl)ethenyl]amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 90431994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).