[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid

C21H25BN4O5 — CID 166001879

IUPAC[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid
SMILESCOc1cc(/C=N/N(CC(C)C)c2ncnc3c(OC)cccc23)ccc1OB(O)O
InChIInChI=1S/C21H25BN4O5/c1-14(2)12-26(21-16-6-5-7-18(29-3)20(16)23-13-24-21)25-11-15-8-9-17(31-22(27)28)19(10-15)30-4/h5-11,13-14,27-28H,12H2,1-4H3/b25-11+
InChIKeyQBOMAHVOMDWDAU-OPEKNORGSA-N
MW424.27 g/mol
LogP2.49
Rot. Bonds9

About [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid

[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid (PubChem CID 166001879) has the molecular formula C21H25BN4O5 and a molecular weight of 424.27 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid
PubChem CID166001879
Molecular FormulaC21H25BN4O5
Molecular Weight424.27 g/mol
Exact Mass424.19
IUPAC Name[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid
SMILESCOc1cc(/C=N/N(CC(C)C)c2ncnc3c(OC)cccc23)ccc1OB(O)O
InChIInChI=1S/C21H25BN4O5/c1-14(2)12-26(21-16-6-5-7-18(29-3)20(16)23-13-24-21)25-11-15-8-9-17(31-22(27)28)19(10-15)30-4/h5-11,13-14,27-28H,12H2,1-4H3/b25-11+
InChIKeyQBOMAHVOMDWDAU-OPEKNORGSA-N
XLogP2.49
TPSA109.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid?
The IUPAC name of [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid (CID 166001879) is [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid.
What is the SMILES notation for [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid?
The canonical SMILES for [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid is COc1cc(/C=N/N(CC(C)C)c2ncnc3c(OC)cccc23)ccc1OB(O)O.
What is the InChIKey of [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid?
The InChIKey is QBOMAHVOMDWDAU-OPEKNORGSA-N. The full InChI is InChI=1S/C21H25BN4O5/c1-14(2)12-26(21-16-6-5-7-18(29-3)20(16)23-13-24-21)25-11-15-8-9-17(31-22(27)28)19(10-15)30-4/h5-11,13-14,27-28H,12H2,1-4H3/b25-11+.
What are the key properties of [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid?
[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid has a molecular weight of 424.27 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid is sourced from PubChem (CID 166001879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).