[3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid

C14H15BCl2N2O4 — CID 155637480

IUPAC[3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid
SMILESCOc1nnc(Oc2c(Cl)cc(B(O)O)cc2Cl)cc1C(C)C
InChIInChI=1S/C14H15BCl2N2O4/c1-7(2)9-6-12(18-19-14(9)22-3)23-13-10(16)4-8(15(20)21)5-11(13)17/h4-7,20-21H,1-3H3
InChIKeyXMQBMGZYQVLEDT-UHFFFAOYSA-N
MW357.00 g/mol
LogP2.39
Rot. Bonds5

About [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid

[3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid (PubChem CID 155637480) has the molecular formula C14H15BCl2N2O4 and a molecular weight of 357.00 g/mol. Its IUPAC name is [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid
PubChem CID155637480
Molecular FormulaC14H15BCl2N2O4
Molecular Weight357.00 g/mol
Exact Mass356.05
IUPAC Name[3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid
SMILESCOc1nnc(Oc2c(Cl)cc(B(O)O)cc2Cl)cc1C(C)C
InChIInChI=1S/C14H15BCl2N2O4/c1-7(2)9-6-12(18-19-14(9)22-3)23-13-10(16)4-8(15(20)21)5-11(13)17/h4-7,20-21H,1-3H3
InChIKeyXMQBMGZYQVLEDT-UHFFFAOYSA-N
XLogP2.39
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.00
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid?
The IUPAC name of [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid (CID 155637480) is [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid.
What is the SMILES notation for [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid?
The canonical SMILES for [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid is COc1nnc(Oc2c(Cl)cc(B(O)O)cc2Cl)cc1C(C)C.
What is the InChIKey of [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid?
The InChIKey is XMQBMGZYQVLEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BCl2N2O4/c1-7(2)9-6-12(18-19-14(9)22-3)23-13-10(16)4-8(15(20)21)5-11(13)17/h4-7,20-21H,1-3H3.
What are the key properties of [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid?
[3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid has a molecular weight of 357.00 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-(6-methoxy-5-propan-2-ylpyridazin-3-yl)oxyphenyl]boronic acid is sourced from PubChem (CID 155637480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).