ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate

C22H19N3O4 — CID 94846550

IUPACethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cccc3ccccc23)cc1
InChIInChI=1S/C22H19N3O4/c1-2-29-22(28)16-10-12-18(13-11-16)24-20(26)21(27)25-23-14-17-8-5-7-15-6-3-4-9-19(15)17/h3-14H,2H2,1H3,(H,24,26)(H,25,27)/b23-14-
InChIKeyKNGBMBNOHRMKOA-UCQKPKSFSA-N
MW389.41 g/mol
LogP3.11
Rot. Bonds5

About ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 94846550) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate
PubChem CID94846550
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Nameethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cccc3ccccc23)cc1
InChIInChI=1S/C22H19N3O4/c1-2-29-22(28)16-10-12-18(13-11-16)24-20(26)21(27)25-23-14-17-8-5-7-15-6-3-4-9-19(15)17/h3-14H,2H2,1H3,(H,24,26)(H,25,27)/b23-14-
InChIKeyKNGBMBNOHRMKOA-UCQKPKSFSA-N
XLogP3.11
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.11
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'}

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Related Compounds

N-(4-ethoxyphenyl)-N'-[(E)-naphthalen-1-ylmethylideneamino]oxamide
CID 5333273
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943
ethyl N-[(Z)-naphthalen-1-ylmethylideneamino]carbamate
CID 5399199
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 136911270
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
ethyl 4-[[2-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846386
ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 5346349
ethyl 4-[[2-oxo-2-[(2Z)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]acetyl]amino]benzoate
CID 94846532
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3749642
ethyl 4-[[2-[(2Z)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94833454
N-(2-methylpropyl)-N'-[(E)-naphthalen-1-ylmethylideneamino]oxamide
CID 46741717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 94846550) is ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2cccc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate?
The InChIKey is KNGBMBNOHRMKOA-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-2-29-22(28)16-10-12-18(13-11-16)24-20(26)21(27)25-23-14-17-8-5-7-15-6-3-4-9-19(15)17/h3-14H,2H2,1H3,(H,24,26)(H,25,27)/b23-14-.
What are the key properties of ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 389.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 94846550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).