[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate

C25H20Cl3N3O5 — CID 4990186

IUPAC[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl3N3O5/c1-2-35-22-11-15(7-10-21(22)36-25(34)18-9-8-16(26)12-20(18)28)13-30-31-23(32)14-29-24(33)17-5-3-4-6-19(17)27/h3-13H,2,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyREMCWNPOQVBQQC-UHFFFAOYSA-N
MW548.81 g/mol
LogP5.14
Rot. Bonds9

About [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate

[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 4990186) has the molecular formula C25H20Cl3N3O5 and a molecular weight of 548.81 g/mol. Its IUPAC name is [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
PubChem CID4990186
Molecular FormulaC25H20Cl3N3O5
Molecular Weight548.81 g/mol
Exact Mass547.05
IUPAC Name[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl3N3O5/c1-2-35-22-11-15(7-10-21(22)36-25(34)18-9-8-16(26)12-20(18)28)13-30-31-23(32)14-29-24(33)17-5-3-4-6-19(17)27/h3-13H,2,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyREMCWNPOQVBQQC-UHFFFAOYSA-N
XLogP5.14
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
[4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 3346726
[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3459924
[2-ethoxy-4-[(E)-[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 51060422
[2-ethoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6116772
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352
[4-[(decanoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4140839
[2-ethoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3857026
[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3740407
[3-[(E)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 45054768

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate (CID 4990186) is [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is CCOc1cc(C=NNC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is REMCWNPOQVBQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O5/c1-2-35-22-11-15(7-10-21(22)36-25(34)18-9-8-16(26)12-20(18)28)13-30-31-23(32)14-29-24(33)17-5-3-4-6-19(17)27/h3-13H,2,14H2,1H3,(H,29,33)(H,31,32).
What are the key properties of [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate?
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 548.81 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4990186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).