[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate

C22H19N3O5 — CID 6905886

IUPAC[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1
InChIInChI=1S/C22H19N3O5/c1-28-18-8-6-16(7-9-18)22(27)30-19-10-5-15(12-20(19)29-2)13-24-25-21(26)17-4-3-11-23-14-17/h3-14H,1-2H3,(H,25,26)/b24-13+
InChIKeyZQJAMASILWZHFV-ZMOGYAJESA-N
MW405.41 g/mol
LogP3.08
Rot. Bonds7

About [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate

[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 6905886) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
PubChem CID6905886
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1
InChIInChI=1S/C22H19N3O5/c1-28-18-8-6-16(7-9-18)22(27)30-19-10-5-15(12-20(19)29-2)13-24-25-21(26)17-4-3-11-23-14-17/h3-14H,1-2H3,(H,25,26)/b24-13+
InChIKeyZQJAMASILWZHFV-ZMOGYAJESA-N
XLogP3.08
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 4-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate (CID 6905886) is [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is ZQJAMASILWZHFV-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H19N3O5/c1-28-18-8-6-16(7-9-18)22(27)30-19-10-5-15(12-20(19)29-2)13-24-25-21(26)17-4-3-11-23-14-17/h3-14H,1-2H3,(H,25,26)/b24-13+.
What are the key properties of [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate?
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 405.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 6905886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).