4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one

C22H29BN2O5 — CID 140809504

IUPAC4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(B3OC(C)(C)C(C)(C)O3)cc(C3CCC3)c2=O)c1
InChIInChI=1S/C22H29BN2O5/c1-21(2)22(3,4)30-23(29-21)19-13-18(14-8-7-9-14)20(26)25(24-19)15-10-16(27-5)12-17(11-15)28-6/h10-14H,7-9H2,1-6H3
InChIKeyKJXCRACIHCABIU-UHFFFAOYSA-N
MW412.30 g/mol
LogP2.82
Rot. Bonds5

About 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one

4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one (PubChem CID 140809504) has the molecular formula C22H29BN2O5 and a molecular weight of 412.30 g/mol. Its IUPAC name is 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one
PubChem CID140809504
Molecular FormulaC22H29BN2O5
Molecular Weight412.30 g/mol
Exact Mass412.22
IUPAC Name4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one
SMILESCOc1cc(OC)cc(-n2nc(B3OC(C)(C)C(C)(C)O3)cc(C3CCC3)c2=O)c1
InChIInChI=1S/C22H29BN2O5/c1-21(2)22(3,4)30-23(29-21)19-13-18(14-8-7-9-14)20(26)25(24-19)15-10-16(27-5)12-17(11-15)28-6/h10-14H,7-9H2,1-6H3
InChIKeyKJXCRACIHCABIU-UHFFFAOYSA-N
XLogP2.82
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one?
The IUPAC name of 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one (CID 140809504) is 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one is COc1cc(OC)cc(-n2nc(B3OC(C)(C)C(C)(C)O3)cc(C3CCC3)c2=O)c1.
What is the InChIKey of 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one?
The InChIKey is KJXCRACIHCABIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BN2O5/c1-21(2)22(3,4)30-23(29-21)19-13-18(14-8-7-9-14)20(26)25(24-19)15-10-16(27-5)12-17(11-15)28-6/h10-14H,7-9H2,1-6H3.
What are the key properties of 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one?
4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one has a molecular weight of 412.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-(3,5-dimethoxyphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-one is sourced from PubChem (CID 140809504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).