[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate

C25H30Cl2N2O4 — CID 3740407

IUPAC[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-3-5-6-7-8-9-10-24(30)29-28-17-18-11-14-22(23(15-18)32-4-2)33-25(31)20-13-12-19(26)16-21(20)27/h11-17H,3-10H2,1-2H3,(H,29,30)
InChIKeyATCZLAIKHNFOTQ-UHFFFAOYSA-N
MW493.43 g/mol
LogP6.81
Rot. Bonds13

About [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate

[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3740407) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3740407
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Name[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-3-5-6-7-8-9-10-24(30)29-28-17-18-11-14-22(23(15-18)32-4-2)33-25(31)20-13-12-19(26)16-21(20)27/h11-17H,3-10H2,1-2H3,(H,29,30)
InChIKeyATCZLAIKHNFOTQ-UHFFFAOYSA-N
XLogP6.81
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(decanoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4140839
[2-ethoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3857026
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4192649
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4680151
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
[4-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4990186
[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
[4-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3859539
[2-ethoxy-4-[(octadecanoylhydrazinylidene)methyl]phenyl] benzoate
CID 5020169
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352
[4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 3346726

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate (CID 3740407) is [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate is CCCCCCCCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1.
What is the InChIKey of [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is ATCZLAIKHNFOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-3-5-6-7-8-9-10-24(30)29-28-17-18-11-14-22(23(15-18)32-4-2)33-25(31)20-13-12-19(26)16-21(20)27/h11-17H,3-10H2,1-2H3,(H,29,30).
What are the key properties of [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate?
[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 493.43 g/mol, XLogP of 6.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3740407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).