[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate

C31H33ClN4O9 — CID 42630944

IUPAC[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate
SMILESCOc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C31H33ClN4O9/c1-18(37)42-17-29(44-20(3)39)30(45-21(4)40)28(43-19(2)38)16-33-35-31-24(14-23-8-6-7-9-27(23)41-5)15-26(34-36-31)22-10-12-25(32)13-11-22/h6-13,15-16,28-30H,14,17H2,1-5H3,(H,35,36)/b33-16+/t28-,29-,30+/m1/s1
InChIKeyBYNPLLWOBSDVRN-PJCGRDDNSA-N
MW641.08 g/mol
LogP4.15
Rot. Bonds14

About [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate

[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate (PubChem CID 42630944) has the molecular formula C31H33ClN4O9 and a molecular weight of 641.08 g/mol. Its IUPAC name is [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate
PubChem CID42630944
Molecular FormulaC31H33ClN4O9
Molecular Weight641.08 g/mol
Exact Mass640.19
IUPAC Name[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate
SMILESCOc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C31H33ClN4O9/c1-18(37)42-17-29(44-20(3)39)30(45-21(4)40)28(43-19(2)38)16-33-35-31-24(14-23-8-6-7-9-27(23)41-5)15-26(34-36-31)22-10-12-25(32)13-11-22/h6-13,15-16,28-30H,14,17H2,1-5H3,(H,35,36)/b33-16+/t28-,29-,30+/m1/s1
InChIKeyBYNPLLWOBSDVRN-PJCGRDDNSA-N
XLogP4.15
TPSA164.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate?
The IUPAC name of [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate (CID 42630944) is [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate?
The canonical SMILES for [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate is COc1ccccc1Cc1cc(-c2ccc(Cl)cc2)nnc1N/N=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate?
The InChIKey is BYNPLLWOBSDVRN-PJCGRDDNSA-N. The full InChI is InChI=1S/C31H33ClN4O9/c1-18(37)42-17-29(44-20(3)39)30(45-21(4)40)28(43-19(2)38)16-33-35-31-24(14-23-8-6-7-9-27(23)41-5)15-26(34-36-31)22-10-12-25(32)13-11-22/h6-13,15-16,28-30H,14,17H2,1-5H3,(H,35,36)/b33-16+/t28-,29-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate?
[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate has a molecular weight of 641.08 g/mol, XLogP of 4.15, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[6-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]pentyl] acetate is sourced from PubChem (CID 42630944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).