[4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid

C16H17BN4O5 — CID 166001915

IUPAC[4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
SMILESCCN(/N=C/c1ccc(OB(O)O)c(OC)c1)c1ncnc2occc12
InChIInChI=1S/C16H17BN4O5/c1-3-21(15-12-6-7-25-16(12)19-10-18-15)20-9-11-4-5-13(26-17(22)23)14(8-11)24-2/h4-10,22-23H,3H2,1-2H3/b20-9+
InChIKeyRYGBHWGGGCZKJL-AWQFTUOYSA-N
MW356.15 g/mol
LogP1.44
Rot. Bonds7

About [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid

[4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid (PubChem CID 166001915) has the molecular formula C16H17BN4O5 and a molecular weight of 356.15 g/mol. Its IUPAC name is [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
PubChem CID166001915
Molecular FormulaC16H17BN4O5
Molecular Weight356.15 g/mol
Exact Mass356.13
IUPAC Name[4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
SMILESCCN(/N=C/c1ccc(OB(O)O)c(OC)c1)c1ncnc2occc12
InChIInChI=1S/C16H17BN4O5/c1-3-21(15-12-6-7-25-16(12)19-10-18-15)20-9-11-4-5-13(26-17(22)23)14(8-11)24-2/h4-10,22-23H,3H2,1-2H3/b20-9+
InChIKeyRYGBHWGGGCZKJL-AWQFTUOYSA-N
XLogP1.44
TPSA113.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 51.44
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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Related Compounds

[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid
CID 166001879
[4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
CID 166001904
[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
CID 166001905
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
(5-formyl-2-methoxyphenoxy)boronic acid
CID 139979594
N-[[3-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 22685000
N-[[3-methoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22680571
(NZ)-N-[(3-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 6199793
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
CID 142449028
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 96885458
(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681827

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The IUPAC name of [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid (CID 166001915) is [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid.
What is the SMILES notation for [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The canonical SMILES for [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid is CCN(/N=C/c1ccc(OB(O)O)c(OC)c1)c1ncnc2occc12.
What is the InChIKey of [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The InChIKey is RYGBHWGGGCZKJL-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H17BN4O5/c1-3-21(15-12-6-7-25-16(12)19-10-18-15)20-9-11-4-5-13(26-17(22)23)14(8-11)24-2/h4-10,22-23H,3H2,1-2H3/b20-9+.
What are the key properties of [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
[4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid has a molecular weight of 356.15 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid is sourced from PubChem (CID 166001915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).