[2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C27H28N2O7 — CID 41329859

IUPAC[2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)COc2ccc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C27H28N2O7/c1-17-10-11-21(18(2)12-17)35-16-25(30)29-28-15-19-8-6-7-9-22(19)36-27(31)20-13-23(32-3)26(34-5)24(14-20)33-4/h6-15H,16H2,1-5H3,(H,29,30)/b28-15+
InChIKeyYZYJMIGAFGHECE-RWPZCVJISA-N
MW492.53 g/mol
LogP4.08
Rot. Bonds10

About [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 41329859) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID41329859
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name[2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)COc2ccc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C27H28N2O7/c1-17-10-11-21(18(2)12-17)35-16-25(30)29-28-15-19-8-6-7-9-22(19)36-27(31)20-13-23(32-3)26(34-5)24(14-20)33-4/h6-15H,16H2,1-5H3,(H,29,30)/b28-15+
InChIKeyYZYJMIGAFGHECE-RWPZCVJISA-N
XLogP4.08
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,4-dimethylphenoxy)-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6891509
[2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5430601
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1270713
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 5414113
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(2,4,6-trimethylphenoxy)acetamide
CID 5407844
[3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5338022
2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190263
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 3788031
2-(2,4-dimethylphenoxy)-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 17018818
[4-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 28628563
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 41329859) is [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)COc2ccc(C)cc2C)cc(OC)c1OC.
What is the InChIKey of [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is YZYJMIGAFGHECE-RWPZCVJISA-N. The full InChI is InChI=1S/C27H28N2O7/c1-17-10-11-21(18(2)12-17)35-16-25(30)29-28-15-19-8-6-7-9-22(19)36-27(31)20-13-23(32-3)26(34-5)24(14-20)33-4/h6-15H,16H2,1-5H3,(H,29,30)/b28-15+.
What are the key properties of [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 492.53 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 41329859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).