[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C24H20ClN3O7 — CID 4196022

IUPAC[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCOc1cc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C24H20ClN3O7/c1-2-33-22-13-16(7-12-21(22)35-24(30)19-5-3-4-6-20(19)25)14-26-27-23(29)15-34-18-10-8-17(9-11-18)28(31)32/h3-14H,2,15H2,1H3,(H,27,29)
InChIKeyWLHURPUPXAYFGA-UHFFFAOYSA-N
MW497.89 g/mol
LogP4.40
Rot. Bonds10

About [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 4196022) has the molecular formula C24H20ClN3O7 and a molecular weight of 497.89 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID4196022
Molecular FormulaC24H20ClN3O7
Molecular Weight497.89 g/mol
Exact Mass497.10
IUPAC Name[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCCOc1cc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C24H20ClN3O7/c1-2-33-22-13-16(7-12-21(22)35-24(30)19-5-3-4-6-20(19)25)14-26-27-23(29)15-34-18-10-8-17(9-11-18)28(31)32/h3-14H,2,15H2,1H3,(H,27,29)
InChIKeyWLHURPUPXAYFGA-UHFFFAOYSA-N
XLogP4.40
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.89
LogP ≤ 54.40
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-ethoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6033791
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 3566610
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
[2-methoxy-4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5446905
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126232530
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 4196022) is [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is CCOc1cc(C=NNC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is WLHURPUPXAYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O7/c1-2-33-22-13-16(7-12-21(22)35-24(30)19-5-3-4-6-20(19)25)14-26-27-23(29)15-34-18-10-8-17(9-11-18)28(31)32/h3-14H,2,15H2,1H3,(H,27,29).
What are the key properties of [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 497.89 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 4196022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).