[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate

C26H25ClN2O6 — CID 4600764

IUPAC[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2OCC)cc1
InChIInChI=1S/C26H25ClN2O6/c1-3-32-21-11-9-19(10-12-21)26(31)35-23-13-8-18(14-24(23)33-4-2)16-28-29-25(30)17-34-22-7-5-6-20(27)15-22/h5-16H,3-4,17H2,1-2H3,(H,29,30)
InChIKeyGNILVZCVMJABBB-UHFFFAOYSA-N
MW496.95 g/mol
LogP4.89
Rot. Bonds11

About [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate

[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate (PubChem CID 4600764) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
PubChem CID4600764
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2OCC)cc1
InChIInChI=1S/C26H25ClN2O6/c1-3-32-21-11-9-19(10-12-21)26(31)35-23-13-8-18(14-24(23)33-4-2)16-28-29-25(30)17-34-22-7-5-6-20(27)15-22/h5-16H,3-4,17H2,1-2H3,(H,29,30)
InChIKeyGNILVZCVMJABBB-UHFFFAOYSA-N
XLogP4.89
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.89
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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Related Compounds

[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 6322365
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[2-ethoxy-4-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6115104
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3789851
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6242420
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 5190065
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3628557
[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3926582
[2-ethoxy-4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6015092

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate (CID 4600764) is [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3cccc(Cl)c3)cc2OCC)cc1.
What is the InChIKey of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The InChIKey is GNILVZCVMJABBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6/c1-3-32-21-11-9-19(10-12-21)26(31)35-23-13-8-18(14-24(23)33-4-2)16-28-29-25(30)17-34-22-7-5-6-20(27)15-22/h5-16H,3-4,17H2,1-2H3,(H,29,30).
What are the key properties of [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate has a molecular weight of 496.95 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 4600764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).