[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C26H18ClN3O4 — CID 5011685

IUPAC[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C26H18ClN3O4/c27-20-13-11-19(12-14-20)26(33)34-21-8-3-5-17(15-21)16-28-30-25(32)24(31)29-23-10-4-7-18-6-1-2-9-22(18)23/h1-16H,(H,29,31)(H,30,32)
InChIKeySYAWQBIXZBXPMA-UHFFFAOYSA-N
MW471.90 g/mol
LogP4.80
Rot. Bonds5

About [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 5011685) has the molecular formula C26H18ClN3O4 and a molecular weight of 471.90 g/mol. Its IUPAC name is [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID5011685
Molecular FormulaC26H18ClN3O4
Molecular Weight471.90 g/mol
Exact Mass471.10
IUPAC Name[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2)c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C26H18ClN3O4/c27-20-13-11-19(12-14-20)26(33)34-21-8-3-5-17(15-21)16-28-30-25(32)24(31)29-23-10-4-7-18-6-1-2-9-22(18)23/h1-16H,(H,29,31)(H,30,32)
InChIKeySYAWQBIXZBXPMA-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

N'-[(3-chlorophenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 75087504
[3-[(E)-[[2-(2,3-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 19659836
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 6104777
[3-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6261655
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
N'-[(E)-(3-fluorophenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 45055016
[3-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4150520
N-(2,5-dichlorophenyl)-N'-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]oxamide
CID 19660101
N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]-N-naphthalen-1-yloxamide
CID 6286421
[1-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3470810
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 5011685) is [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(NN=Cc1cccc(OC(=O)c2ccc(Cl)cc2)c1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is SYAWQBIXZBXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O4/c27-20-13-11-19(12-14-20)26(33)34-21-8-3-5-17(15-21)16-28-30-25(32)24(31)29-23-10-4-7-18-6-1-2-9-22(18)23/h1-16H,(H,29,31)(H,30,32).
What are the key properties of [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate 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 [3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 5011685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).