[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C22H17N3O6 — CID 6872184

IUPAC[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O6/c1-28-19-9-14(11-24-25-21(26)16-3-2-8-23-12-16)4-6-18(19)31-22(27)15-5-7-17-20(10-15)30-13-29-17/h2-12H,13H2,1H3,(H,25,26)/b24-11+
InChIKeyLVHBRQWIKFCAFB-BHGWPJFGSA-N
MW419.39 g/mol
LogP2.80
Rot. Bonds6

About [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 6872184) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID6872184
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O6/c1-28-19-9-14(11-24-25-21(26)16-3-2-8-23-12-16)4-6-18(19)31-22(27)15-5-7-17-20(10-15)30-13-29-17/h2-12H,13H2,1H3,(H,25,26)/b24-11+
InChIKeyLVHBRQWIKFCAFB-BHGWPJFGSA-N
XLogP2.80
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 6872184) is [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is LVHBRQWIKFCAFB-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-28-19-9-14(11-24-25-21(26)16-3-2-8-23-12-16)4-6-18(19)31-22(27)15-5-7-17-20(10-15)30-13-29-17/h2-12H,13H2,1H3,(H,25,26)/b24-11+.
What are the key properties of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 419.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6872184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).