[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

C24H20ClN3O7 — CID 6322341

IUPAC[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20ClN3O7/c1-2-33-22-12-16(14-26-27-23(29)15-34-20-5-3-4-18(25)13-20)6-11-21(22)35-24(30)17-7-9-19(10-8-17)28(31)32/h3-14H,2,15H2,1H3,(H,27,29)/b26-14+
InChIKeyCOYUUCJCDIFFHV-VULFUBBASA-N
MW497.89 g/mol
LogP4.40
Rot. Bonds10

About [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate

[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (PubChem CID 6322341) has the molecular formula C24H20ClN3O7 and a molecular weight of 497.89 g/mol. Its IUPAC name is [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
PubChem CID6322341
Molecular FormulaC24H20ClN3O7
Molecular Weight497.89 g/mol
Exact Mass497.10
IUPAC Name[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
SMILESCCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20ClN3O7/c1-2-33-22-12-16(14-26-27-23(29)15-34-20-5-3-4-18(25)13-20)6-11-21(22)35-24(30)17-7-9-19(10-8-17)28(31)32/h3-14H,2,15H2,1H3,(H,27,29)/b26-14+
InChIKeyCOYUUCJCDIFFHV-VULFUBBASA-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'}

Analyze [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 6322365
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[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
2-(3-chlorophenoxy)-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 7039861
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate (CID 6322341) is [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is CCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
The InChIKey is COYUUCJCDIFFHV-VULFUBBASA-N. The full InChI is InChI=1S/C24H20ClN3O7/c1-2-33-22-12-16(14-26-27-23(29)15-34-20-5-3-4-18(25)13-20)6-11-21(22)35-24(30)17-7-9-19(10-8-17)28(31)32/h3-14H,2,15H2,1H3,(H,27,29)/b26-14+.
What are the key properties of [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate?
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate 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 [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 6322341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).