[4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid

C22H27BN4O6 — CID 166001904

IUPAC[4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
SMILESCOc1cc(OC)c2ncnc(N(CC(C)C)/N=C/c3ccc(OB(O)O)c(OC)c3)c2c1
InChIInChI=1S/C22H27BN4O6/c1-14(2)12-27(26-11-15-6-7-18(33-23(28)29)19(8-15)31-4)22-17-9-16(30-3)10-20(32-5)21(17)24-13-25-22/h6-11,13-14,28-29H,12H2,1-5H3/b26-11+
InChIKeyCGPYBBWSMLBDJW-KBKYJPHKSA-N
MW454.29 g/mol
LogP2.50
Rot. Bonds10

About [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid

[4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid (PubChem CID 166001904) has the molecular formula C22H27BN4O6 and a molecular weight of 454.29 g/mol. Its IUPAC name is [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
PubChem CID166001904
Molecular FormulaC22H27BN4O6
Molecular Weight454.29 g/mol
Exact Mass454.20
IUPAC Name[4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
SMILESCOc1cc(OC)c2ncnc(N(CC(C)C)/N=C/c3ccc(OB(O)O)c(OC)c3)c2c1
InChIInChI=1S/C22H27BN4O6/c1-14(2)12-27(26-11-15-6-7-18(33-23(28)29)19(8-15)31-4)22-17-9-16(30-3)10-20(32-5)21(17)24-13-25-22/h6-11,13-14,28-29H,12H2,1-5H3/b26-11+
InChIKeyCGPYBBWSMLBDJW-KBKYJPHKSA-N
XLogP2.50
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The IUPAC name of [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid (CID 166001904) is [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid.
What is the SMILES notation for [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The canonical SMILES for [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid is COc1cc(OC)c2ncnc(N(CC(C)C)/N=C/c3ccc(OB(O)O)c(OC)c3)c2c1.
What is the InChIKey of [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The InChIKey is CGPYBBWSMLBDJW-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H27BN4O6/c1-14(2)12-27(26-11-15-6-7-18(33-23(28)29)19(8-15)31-4)22-17-9-16(30-3)10-20(32-5)21(17)24-13-25-22/h6-11,13-14,28-29H,12H2,1-5H3/b26-11+.
What are the key properties of [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
[4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid has a molecular weight of 454.29 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid is sourced from PubChem (CID 166001904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).