[3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate

C22H22N2O6 — CID 6876607

IUPAC[3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESC=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C22H22N2O6/c1-4-7-17-8-5-6-9-20(17)28-14-22(27)24-23-13-18-10-11-19(29-15(2)25)12-21(18)30-16(3)26/h4-6,8-13H,1,7,14H2,2-3H3,(H,24,27)/b23-13+
InChIKeyZEXKFKBEVSHKSG-YDZHTSKRSA-N
MW410.43 g/mol
LogP2.79
Rot. Bonds9

About [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate

[3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 6876607) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID6876607
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESC=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C22H22N2O6/c1-4-7-17-8-5-6-9-20(17)28-14-22(27)24-23-13-18-10-11-19(29-15(2)25)12-21(18)30-16(3)26/h4-6,8-13H,1,7,14H2,2-3H3,(H,24,27)/b23-13+
InChIKeyZEXKFKBEVSHKSG-YDZHTSKRSA-N
XLogP2.79
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate (CID 6876607) is [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate is C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(OC(C)=O)cc1OC(C)=O.
What is the InChIKey of [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is ZEXKFKBEVSHKSG-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-7-17-8-5-6-9-20(17)28-14-22(27)24-23-13-18-10-11-19(29-15(2)25)12-21(18)30-16(3)26/h4-6,8-13H,1,7,14H2,2-3H3,(H,24,27)/b23-13+.
What are the key properties of [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate?
[3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 410.43 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-[(E)-[[2-(2-prop-2-enylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 6876607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).