[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C25H23N3O8 — CID 3598745

IUPAC[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc([N+](=O)[O-])cc3)cc2OC)cc1
InChIInChI=1S/C25H23N3O8/c1-3-34-20-9-5-18(6-10-20)25(30)36-22-13-4-17(14-23(22)33-2)15-26-27-24(29)16-35-21-11-7-19(8-12-21)28(31)32/h4-15H,3,16H2,1-2H3,(H,27,29)
InChIKeySMBPIVGRSSMLJU-UHFFFAOYSA-N
MW493.47 g/mol
LogP3.75
Rot. Bonds11

About [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 3598745) has the molecular formula C25H23N3O8 and a molecular weight of 493.47 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID3598745
Molecular FormulaC25H23N3O8
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Name[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc([N+](=O)[O-])cc3)cc2OC)cc1
InChIInChI=1S/C25H23N3O8/c1-3-34-20-9-5-18(6-10-20)25(30)36-22-13-4-17(14-23(22)33-2)15-26-27-24(29)16-35-21-11-7-19(8-12-21)28(31)32/h4-15H,3,16H2,1-2H3,(H,27,29)
InChIKeySMBPIVGRSSMLJU-UHFFFAOYSA-N
XLogP3.75
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[2-methoxy-4-[(E)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 45055235
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020753
[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 4196022
[2-ethoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6033791

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 3598745) is [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)COc3ccc([N+](=O)[O-])cc3)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is SMBPIVGRSSMLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O8/c1-3-34-20-9-5-18(6-10-20)25(30)36-22-13-4-17(14-23(22)33-2)15-26-27-24(29)16-35-21-11-7-19(8-12-21)28(31)32/h4-15H,3,16H2,1-2H3,(H,27,29).
What are the key properties of [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 493.47 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3598745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).