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

C31H34N4O9 — CID 42630943

IUPAC[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate
SMILESCOc1ccccc1Cc1cc(-c2ccccc2)nnc1N/N=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C31H34N4O9/c1-19(36)41-18-29(43-21(3)38)30(44-22(4)39)28(42-20(2)37)17-32-34-31-25(15-24-13-9-10-14-27(24)40-5)16-26(33-35-31)23-11-7-6-8-12-23/h6-14,16-17,28-30H,15,18H2,1-5H3,(H,34,35)/b32-17+/t28-,29-,30+/m1/s1
InChIKeyUIUKYCGEALUSQC-MPTMAPNLSA-N
MW606.63 g/mol
LogP3.50
Rot. Bonds14

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

[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate (PubChem CID 42630943) has the molecular formula C31H34N4O9 and a molecular weight of 606.63 g/mol. Its IUPAC name is [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate
PubChem CID42630943
Molecular FormulaC31H34N4O9
Molecular Weight606.63 g/mol
Exact Mass606.23
IUPAC Name[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate
SMILESCOc1ccccc1Cc1cc(-c2ccccc2)nnc1N/N=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C31H34N4O9/c1-19(36)41-18-29(43-21(3)38)30(44-22(4)39)28(42-20(2)37)17-32-34-31-25(15-24-13-9-10-14-27(24)40-5)16-26(33-35-31)23-11-7-6-8-12-23/h6-14,16-17,28-30H,15,18H2,1-5H3,(H,34,35)/b32-17+/t28-,29-,30+/m1/s1
InChIKeyUIUKYCGEALUSQC-MPTMAPNLSA-N
XLogP3.50
TPSA164.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 53.50
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-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate?
The IUPAC name of [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate (CID 42630943) is [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate?
The canonical SMILES for [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate is COc1ccccc1Cc1cc(-c2ccccc2)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-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate?
The InChIKey is UIUKYCGEALUSQC-MPTMAPNLSA-N. The full InChI is InChI=1S/C31H34N4O9/c1-19(36)41-18-29(43-21(3)38)30(44-22(4)39)28(42-20(2)37)17-32-34-31-25(15-24-13-9-10-14-27(24)40-5)16-26(33-35-31)23-11-7-6-8-12-23/h6-14,16-17,28-30H,15,18H2,1-5H3,(H,34,35)/b32-17+/t28-,29-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate?
[(2R,3S,4R,5E)-2,3,4-triacetyloxy-5-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate has a molecular weight of 606.63 g/mol, XLogP of 3.50, 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-[[4-[(2-methoxyphenyl)methyl]-6-phenylpyridazin-3-yl]hydrazinylidene]pentyl] acetate is sourced from PubChem (CID 42630943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).