[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

C26H26N2O6 — CID 71950747

IUPAC[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3c(C)cccc3C)cc2OC)cc1
InChIInChI=1S/C26H26N2O6/c1-17-6-5-7-18(2)25(17)33-16-24(29)28-27-15-19-8-13-22(23(14-19)32-4)34-26(30)20-9-11-21(31-3)12-10-20/h5-15H,16H2,1-4H3,(H,28,29)
InChIKeyPRJJRGQCABMZDL-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.07
Rot. Bonds9

About [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 71950747) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID71950747
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3c(C)cccc3C)cc2OC)cc1
InChIInChI=1S/C26H26N2O6/c1-17-6-5-7-18(2)25(17)33-16-24(29)28-27-15-19-8-13-22(23(14-19)32-4)34-26(30)20-9-11-21(31-3)12-10-20/h5-15H,16H2,1-4H3,(H,28,29)
InChIKeyPRJJRGQCABMZDL-UHFFFAOYSA-N
XLogP4.07
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.07
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

[2-methoxy-4-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6301184
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 41145124
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[2-methoxy-4-[(Z)-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 94028293

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 71950747) is [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3c(C)cccc3C)cc2OC)cc1.
What is the InChIKey of [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is PRJJRGQCABMZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-17-6-5-7-18(2)25(17)33-16-24(29)28-27-15-19-8-13-22(23(14-19)32-4)34-26(30)20-9-11-21(31-3)12-10-20/h5-15H,16H2,1-4H3,(H,28,29).
What are the key properties of [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 462.50 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 71950747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).