[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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Related Compounds

[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid
CID 166001879
[4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
CID 166001915
[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
CID 166001905
[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
CID 142449028
(5-formyl-2-methoxyphenoxy)boronic acid
CID 139979594
6,7,8-trimethoxy-N,N-dimethylquinazolin-4-amine
CID 110433384
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
N-[[3-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 22685000
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141
N-[[3-methoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22680571
(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazine
CID 168529581
[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 2588719

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).