[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C25H20Cl2FN3O5 — CID 3459924

IUPAC[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl2FN3O5/c1-2-35-22-11-15(3-10-21(22)36-25(34)19-9-6-17(26)12-20(19)27)13-30-31-23(32)14-29-24(33)16-4-7-18(28)8-5-16/h3-13H,2,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyAOWJGGJLZJFLQN-UHFFFAOYSA-N
MW532.36 g/mol
LogP4.63
Rot. Bonds9

About [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3459924) has the molecular formula C25H20Cl2FN3O5 and a molecular weight of 532.36 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3459924
Molecular FormulaC25H20Cl2FN3O5
Molecular Weight532.36 g/mol
Exact Mass531.08
IUPAC Name[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H20Cl2FN3O5/c1-2-35-22-11-15(3-10-21(22)36-25(34)19-9-6-17(26)12-20(19)27)13-30-31-23(32)14-29-24(33)16-4-7-18(28)8-5-16/h3-13H,2,14H2,1H3,(H,29,33)(H,31,32)
InChIKeyAOWJGGJLZJFLQN-UHFFFAOYSA-N
XLogP4.63
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.36
LogP ≤ 54.63
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-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 3346726
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3565746
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[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
[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3860016
[2-ethoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6116772

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 3459924) is [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is CCOc1cc(C=NNC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is AOWJGGJLZJFLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O5/c1-2-35-22-11-15(3-10-21(22)36-25(34)19-9-6-17(26)12-20(19)27)13-30-31-23(32)14-29-24(33)16-4-7-18(28)8-5-16/h3-13H,2,14H2,1H3,(H,29,33)(H,31,32).
What are the key properties of [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 532.36 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3459924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).