[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C26H26N2O5 — CID 6028058

IUPAC[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3cccc(C)c3)cc2OCC)cc1
InChIInChI=1S/C26H26N2O5/c1-4-31-22-12-10-20(11-13-22)26(30)33-23-14-9-19(16-24(23)32-5-2)17-27-28-25(29)21-8-6-7-18(3)15-21/h6-17H,4-5H2,1-3H3,(H,28,29)/b27-17-
InChIKeyXOVRZFXGQAGRHO-PKAZHMFMSA-N
MW446.50 g/mol
LogP4.78
Rot. Bonds9

About [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 6028058) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID6028058
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3cccc(C)c3)cc2OCC)cc1
InChIInChI=1S/C26H26N2O5/c1-4-31-22-12-10-20(11-13-22)26(30)33-23-14-9-19(16-24(23)32-5-2)17-27-28-25(29)21-8-6-7-18(3)15-21/h6-17H,4-5H2,1-3H3,(H,28,29)/b27-17-
InChIKeyXOVRZFXGQAGRHO-PKAZHMFMSA-N
XLogP4.78
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6092330
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[2-ethoxy-4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984343
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6114040
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232851
[2-ethoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126226015
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4255849
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 6028058) is [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)c3cccc(C)c3)cc2OCC)cc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is XOVRZFXGQAGRHO-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-31-22-12-10-20(11-13-22)26(30)33-23-14-9-19(16-24(23)32-5-2)17-27-28-25(29)21-8-6-7-18(3)15-21/h6-17H,4-5H2,1-3H3,(H,28,29)/b27-17-.
What are the key properties of [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 446.50 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 6028058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).