(3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one

C23H24N4O3 — CID 45272987

IUPAC(3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one
SMILESCOc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C(\C)C(C)=O)nn2)cc1
InChIInChI=1S/C23H24N4O3/c1-15(16(2)28)24-26-23-19(13-18-7-5-6-8-22(18)30-4)14-21(25-27-23)17-9-11-20(29-3)12-10-17/h5-12,14H,13H2,1-4H3,(H,26,27)/b24-15+
InChIKeyLYMFTBZKNDMJPP-BUVRLJJBSA-N
MW404.47 g/mol
LogP4.13
Rot. Bonds8

About (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one

(3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one (PubChem CID 45272987) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one.

Molecular Properties

Compound Name(3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one
PubChem CID45272987
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one
SMILESCOc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C(\C)C(C)=O)nn2)cc1
InChIInChI=1S/C23H24N4O3/c1-15(16(2)28)24-26-23-19(13-18-7-5-6-8-22(18)30-4)14-21(25-27-23)17-9-11-20(29-3)12-10-17/h5-12,14H,13H2,1-4H3,(H,26,27)/b24-15+
InChIKeyLYMFTBZKNDMJPP-BUVRLJJBSA-N
XLogP4.13
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one?
The IUPAC name of (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one (CID 45272987) is (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one.
What is the SMILES notation for (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one?
The canonical SMILES for (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one is COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C(\C)C(C)=O)nn2)cc1.
What is the InChIKey of (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one?
The InChIKey is LYMFTBZKNDMJPP-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15(16(2)28)24-26-23-19(13-18-7-5-6-8-22(18)30-4)14-21(25-27-23)17-9-11-20(29-3)12-10-17/h5-12,14H,13H2,1-4H3,(H,26,27)/b24-15+.
What are the key properties of (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one?
(3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one has a molecular weight of 404.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]butan-2-one is sourced from PubChem (CID 45272987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).