[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C26H23Cl2N3O5 — CID 3697888

IUPAC[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccc(CC)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H23Cl2N3O5/c1-3-16-5-9-19(10-6-16)30-24(32)25(33)31-29-15-17-7-12-22(23(13-17)35-4-2)36-26(34)20-11-8-18(27)14-21(20)28/h5-15H,3-4H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyKTVRSCHJMFTXQA-UHFFFAOYSA-N
MW528.39 g/mol
LogP5.26
Rot. Bonds8

About [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 3697888) has the molecular formula C26H23Cl2N3O5 and a molecular weight of 528.39 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID3697888
Molecular FormulaC26H23Cl2N3O5
Molecular Weight528.39 g/mol
Exact Mass527.10
IUPAC Name[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCCOc1cc(C=NNC(=O)C(=O)Nc2ccc(CC)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H23Cl2N3O5/c1-3-16-5-9-19(10-6-16)30-24(32)25(33)31-29-15-17-7-12-22(23(13-17)35-4-2)36-26(34)20-11-8-18(27)14-21(20)28/h5-15H,3-4H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyKTVRSCHJMFTXQA-UHFFFAOYSA-N
XLogP5.26
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3265093
[4-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290170
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6019671
[4-[(carbamoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4156019
[2-methoxy-4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3731815
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3846954
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3860016
[2-ethoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3857026
[2-ethoxy-4-[(nonanoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3740407
[4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 6109352
[4-[(decanoylhydrazinylidene)methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 4140839
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 3528180

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 3697888) is [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is CCOc1cc(C=NNC(=O)C(=O)Nc2ccc(CC)cc2)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is KTVRSCHJMFTXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O5/c1-3-16-5-9-19(10-6-16)30-24(32)25(33)31-29-15-17-7-12-22(23(13-17)35-4-2)36-26(34)20-11-8-18(27)14-21(20)28/h5-15H,3-4H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of [2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[2-ethoxy-4-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 528.39 g/mol, XLogP of 5.26, 8 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-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3697888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).