[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

C26H18ClN3O4 — CID 4988775

IUPAC[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESO=C(NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C26H18ClN3O4/c27-21-12-6-7-13-22(21)29-24(31)25(32)30-28-16-20-19-11-5-4-8-17(19)14-15-23(20)34-26(33)18-9-2-1-3-10-18/h1-16H,(H,29,31)(H,30,32)
InChIKeyKPJRINJKVDJKFG-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.80
Rot. Bonds5

About [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (PubChem CID 4988775) has the molecular formula C26H18ClN3O4 and a molecular weight of 471.90 g/mol. Its IUPAC name is [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
PubChem CID4988775
Molecular FormulaC26H18ClN3O4
Molecular Weight471.90 g/mol
Exact Mass471.10
IUPAC Name[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
SMILESO=C(NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C26H18ClN3O4/c27-21-12-6-7-13-22(21)29-24(31)25(32)30-28-16-20-19-11-5-4-8-17(19)14-15-23(20)34-26(33)18-9-2-1-3-10-18/h1-16H,(H,29,31)(H,30,32)
InChIKeyKPJRINJKVDJKFG-UHFFFAOYSA-N
XLogP4.80
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.80
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-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3470810
[1-[(Z)-[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6026952
[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4143512
[1-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 4549106
N-(2-chlorophenyl)-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 136815761
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 4657466
[1-[(Z)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6177615
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[4-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 5086580
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4638286
[1-[(Z)-[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6011468

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The IUPAC name of [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (CID 4988775) is [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.
What is the SMILES notation for [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The canonical SMILES for [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is O=C(NN=Cc1c(OC(=O)c2ccccc2)ccc2ccccc12)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
The InChIKey is KPJRINJKVDJKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O4/c27-21-12-6-7-13-22(21)29-24(31)25(32)30-28-16-20-19-11-5-4-8-17(19)14-15-23(20)34-26(33)18-9-2-1-3-10-18/h1-16H,(H,29,31)(H,30,32).
What are the key properties of [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?
[1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate has a molecular weight of 471.90 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is sourced from PubChem (CID 4988775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).