[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

C25H23N3O7 — CID 3566610

IUPAC[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C25H23N3O7/c1-3-34-23-14-18(10-13-22(23)35-25(30)20-6-4-5-7-21(20)33-2)16-26-27-24(29)15-17-8-11-19(12-9-17)28(31)32/h4-14,16H,3,15H2,1-2H3,(H,27,29)
InChIKeyJXMLRBYJNSZNLD-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.91
Rot. Bonds10

About [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (PubChem CID 3566610) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
PubChem CID3566610
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCCOc1cc(C=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C25H23N3O7/c1-3-34-23-14-18(10-13-22(23)35-25(30)20-6-4-5-7-21(20)33-2)16-26-27-24(29)15-17-8-11-19(12-9-17)28(31)32/h4-14,16H,3,15H2,1-2H3,(H,27,29)
InChIKeyJXMLRBYJNSZNLD-UHFFFAOYSA-N
XLogP3.91
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.91
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

N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3512244
N-[2-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 3477141
[2-ethoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6033791
[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 4196022
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 4680035
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4571378
2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126368290

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (CID 3566610) is [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is CCOc1cc(C=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The InChIKey is JXMLRBYJNSZNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-3-34-23-14-18(10-13-22(23)35-25(30)20-6-4-5-7-21(20)33-2)16-26-27-24(29)15-17-8-11-19(12-9-17)28(31)32/h4-14,16H,3,15H2,1-2H3,(H,27,29).
What are the key properties of [2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate has a molecular weight of 477.47 g/mol, XLogP of 3.91, 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-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 3566610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).