ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate

C21H20ClN3O4 — CID 11327438

IUPACethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate
SMILESCCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O4/c1-2-29-21(28)18(24-23-15-11-9-14(22)10-12-15)8-5-13-25-19(26)16-6-3-4-7-17(16)20(25)27/h3-4,6-7,9-12,23H,2,5,8,13H2,1H3/b24-18-
InChIKeyAQQGCCOUEFYQJK-MOHJPFBDSA-N
MW413.86 g/mol
LogP3.75
Rot. Bonds8

About ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate

ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 11327438) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate
PubChem CID11327438
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Nameethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate
SMILESCCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O4/c1-2-29-21(28)18(24-23-15-11-9-14(22)10-12-15)8-5-13-25-19(26)16-6-3-4-7-17(16)20(25)27/h3-4,6-7,9-12,23H,2,5,8,13H2,1H3/b24-18-
InChIKeyAQQGCCOUEFYQJK-MOHJPFBDSA-N
XLogP3.75
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.75
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-5-(dimethylamino)-2-[[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]hydrazinylidene]pentanoate
CID 10574942
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108542670
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
CID 111810676
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
ethyl 7-(1,3-dioxoisoindol-2-yl)-2-(4-methylanilino)heptanoate
CID 175174475
ethyl N-(2-aminoethyl)-N-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoyl]carbamate
CID 108889674
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
CID 111810690

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate?
The IUPAC name of ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate (CID 11327438) is ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate is CCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N\Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate?
The InChIKey is AQQGCCOUEFYQJK-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-2-29-21(28)18(24-23-15-11-9-14(22)10-12-15)8-5-13-25-19(26)16-6-3-4-7-17(16)20(25)27/h3-4,6-7,9-12,23H,2,5,8,13H2,1H3/b24-18-.
What are the key properties of ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate?
ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 413.86 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-5-(1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 11327438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).