[1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

C26H16Cl3N3O4 — CID 3470810

IUPAC[1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESO=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C26H16Cl3N3O4/c27-17-8-5-16(6-9-17)26(35)36-23-12-7-15-3-1-2-4-19(15)20(23)14-30-32-25(34)24(33)31-22-13-18(28)10-11-21(22)29/h1-14H,(H,31,33)(H,32,34)
InChIKeyGWYICSJCETYJQU-UHFFFAOYSA-N
MW540.79 g/mol
LogP6.11
Rot. Bonds5

About [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

[1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 3470810) has the molecular formula C26H16Cl3N3O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
PubChem CID3470810
Molecular FormulaC26H16Cl3N3O4
Molecular Weight540.79 g/mol
Exact Mass539.02
IUPAC Name[1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESO=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C26H16Cl3N3O4/c27-17-8-5-16(6-9-17)26(35)36-23-12-7-15-3-1-2-4-19(15)20(23)14-30-32-25(34)24(33)31-22-13-18(28)10-11-21(22)29/h1-14H,(H,31,33)(H,32,34)
InChIKeyGWYICSJCETYJQU-UHFFFAOYSA-N
XLogP6.11
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6026952
[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4988775
N-(2,5-dichlorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 135509047
[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 5092147
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 5218670
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 45054760
[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4549106
[1-[(Z)-(phenylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6031687
[1-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6009518
[1-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3858910
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3749642

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (CID 3470810) is [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is O=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is GWYICSJCETYJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3N3O4/c27-17-8-5-16(6-9-17)26(35)36-23-12-7-15-3-1-2-4-19(15)20(23)14-30-32-25(34)24(33)31-22-13-18(28)10-11-21(22)29/h1-14H,(H,31,33)(H,32,34).
What are the key properties of [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
[1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 540.79 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 3470810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).