[(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate

C35H40N4O12 — CID 45272912

IUPAC[(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate
SMILESCOc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)nn2)cc1
InChIInChI=1S/C35H40N4O12/c1-20(40)47-19-32(49-22(3)42)34(51-24(5)44)33(50-23(4)43)31(48-21(2)41)18-36-38-35-27(16-26-10-8-9-11-30(26)46-7)17-29(37-39-35)25-12-14-28(45-6)15-13-25/h8-15,17-18,31-34H,16,19H2,1-7H3,(H,38,39)/b36-18+
InChIKeyIPQUMCJNKCKAEX-IZYHBKOJSA-N
MW708.72 g/mol
LogP3.44
Rot. Bonds17

About [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate

[(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate (PubChem CID 45272912) has the molecular formula C35H40N4O12 and a molecular weight of 708.72 g/mol. Its IUPAC name is [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate.

Molecular Properties

Compound Name[(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate
PubChem CID45272912
Molecular FormulaC35H40N4O12
Molecular Weight708.72 g/mol
Exact Mass708.26
IUPAC Name[(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate
SMILESCOc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)nn2)cc1
InChIInChI=1S/C35H40N4O12/c1-20(40)47-19-32(49-22(3)42)34(51-24(5)44)33(50-23(4)43)31(48-21(2)41)18-36-38-35-27(16-26-10-8-9-11-30(26)46-7)17-29(37-39-35)25-12-14-28(45-6)15-13-25/h8-15,17-18,31-34H,16,19H2,1-7H3,(H,38,39)/b36-18+
InChIKeyIPQUMCJNKCKAEX-IZYHBKOJSA-N
XLogP3.44
TPSA200.13 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.72
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate?
The IUPAC name of [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate (CID 45272912) is [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate.
What is the SMILES notation for [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate?
The canonical SMILES for [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate is COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)nn2)cc1.
What is the InChIKey of [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate?
The InChIKey is IPQUMCJNKCKAEX-IZYHBKOJSA-N. The full InChI is InChI=1S/C35H40N4O12/c1-20(40)47-19-32(49-22(3)42)34(51-24(5)44)33(50-23(4)43)31(48-21(2)41)18-36-38-35-27(16-26-10-8-9-11-30(26)46-7)17-29(37-39-35)25-12-14-28(45-6)15-13-25/h8-15,17-18,31-34H,16,19H2,1-7H3,(H,38,39)/b36-18+.
What are the key properties of [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate?
[(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate has a molecular weight of 708.72 g/mol, XLogP of 3.44, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate is sourced from PubChem (CID 45272912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).