[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

C22H18N2O6 — CID 25237267

IUPAC[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O6/c1-29-20-9-14(7-8-19(20)30-22(28)15-5-3-2-4-6-15)13-23-24-21(27)16-10-17(25)12-18(26)11-16/h2-13,25-26H,1H3,(H,24,27)/b23-13+
InChIKeyIBAJQZZCCHZACD-YDZHTSKRSA-N
MW406.39 g/mol
LogP3.09
Rot. Bonds6

About [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate

[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (PubChem CID 25237267) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
PubChem CID25237267
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O6/c1-29-20-9-14(7-8-19(20)30-22(28)15-5-3-2-4-6-15)13-23-24-21(27)16-10-17(25)12-18(26)11-16/h2-13,25-26H,1H3,(H,24,27)/b23-13+
InChIKeyIBAJQZZCCHZACD-YDZHTSKRSA-N
XLogP3.09
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.09
H-Bond Donors ≤ 53
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 [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (CID 25237267) is [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is COc1cc(/C=N/NC(=O)c2cc(O)cc(O)c2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
The InChIKey is IBAJQZZCCHZACD-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-20-9-14(7-8-19(20)30-22(28)15-5-3-2-4-6-15)13-23-24-21(27)16-10-17(25)12-18(26)11-16/h2-13,25-26H,1H3,(H,24,27)/b23-13+.
What are the key properties of [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?
[4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate has a molecular weight of 406.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3,5-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 25237267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).