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

C27H28N2O7 — CID 5338022

IUPAC[3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cccc(/C=N/NC(=O)COc3cc(C)ccc3C)c2)cc(OC)c1OC
InChIInChI=1S/C27H28N2O7/c1-17-9-10-18(2)22(11-17)35-16-25(30)29-28-15-19-7-6-8-21(12-19)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+
InChIKeyLUDZPYCADAPLJC-RWPZCVJISA-N
MW492.53 g/mol
LogP4.08
Rot. Bonds10

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

[3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 5338022) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID5338022
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name[3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2cccc(/C=N/NC(=O)COc3cc(C)ccc3C)c2)cc(OC)c1OC
InChIInChI=1S/C27H28N2O7/c1-17-9-10-18(2)22(11-17)35-16-25(30)29-28-15-19-7-6-8-21(12-19)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+
InChIKeyLUDZPYCADAPLJC-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

[3-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1138454
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1270713
2-(2,5-dimethylphenoxy)-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6911005
[3-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060419
[2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 41329859
[4-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 28628563
[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5444309
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3568299
[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 17018792
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 5338022) is [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cccc(/C=N/NC(=O)COc3cc(C)ccc3C)c2)cc(OC)c1OC.
What is the InChIKey of [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is LUDZPYCADAPLJC-RWPZCVJISA-N. The full InChI is InChI=1S/C27H28N2O7/c1-17-9-10-18(2)22(11-17)35-16-25(30)29-28-15-19-7-6-8-21(12-19)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 [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[3-[(E)-[[2-(2,5-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 [3-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5338022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).