[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C26H25N3O7 — CID 25247246

IUPAC[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N/NC(=O)COc2c(C)ccc(C)c2C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O7/c1-16-5-6-17(2)25(18(16)3)35-15-24(30)28-27-14-19-7-12-22(23(13-19)34-4)36-26(31)20-8-10-21(11-9-20)29(32)33/h5-14H,15H2,1-4H3,(H,28,30)/b27-14+
InChIKeyZRAVHMBQBKSPMX-MZJWZYIUSA-N
MW491.50 g/mol
LogP4.28
Rot. Bonds9

About [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 25247246) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID25247246
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=N/NC(=O)COc2c(C)ccc(C)c2C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25N3O7/c1-16-5-6-17(2)25(18(16)3)35-15-24(30)28-27-14-19-7-12-22(23(13-19)34-4)36-26(31)20-8-10-21(11-9-20)29(32)33/h5-14H,15H2,1-4H3,(H,28,30)/b27-14+
InChIKeyZRAVHMBQBKSPMX-MZJWZYIUSA-N
XLogP4.28
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 19182437
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6062422
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3097229
methyl 4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 6894994
[2-methoxy-4-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6282018
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 25247246) is [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is COc1cc(/C=N/NC(=O)COc2c(C)ccc(C)c2C)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is ZRAVHMBQBKSPMX-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-16-5-6-17(2)25(18(16)3)35-15-24(30)28-27-14-19-7-12-22(23(13-19)34-4)36-26(31)20-8-10-21(11-9-20)29(32)33/h5-14H,15H2,1-4H3,(H,28,30)/b27-14+.
What are the key properties of [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 491.50 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 25247246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).