[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

C30H27N3O5 — CID 3827588

IUPAC[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(=O)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C30H27N3O5/c1-3-20-9-14-23(15-10-20)32-28(34)29(35)33-31-19-26-25-8-6-5-7-21(25)13-18-27(26)38-30(36)22-11-16-24(17-12-22)37-4-2/h5-19H,3-4H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyFSJBIYLPUAUUEZ-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.11
Rot. Bonds8

About [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (PubChem CID 3827588) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
PubChem CID3827588
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(=O)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C30H27N3O5/c1-3-20-9-14-23(15-10-20)32-28(34)29(35)33-31-19-26-25-8-6-5-7-21(25)13-18-27(26)38-30(36)22-11-16-24(17-12-22)37-4-2/h5-19H,3-4H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyFSJBIYLPUAUUEZ-UHFFFAOYSA-N
XLogP5.11
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate with MolForge

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Related Compounds

[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3749642
[1-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6287750
[1-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 3684218
[1-[[(2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3794929
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
[1-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4680181
[1-[(Z)-(decanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6026070
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
[1-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4063401
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
[1-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3408916

Frequently Asked Questions

What is the IUPAC name of [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The IUPAC name of [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (CID 3827588) is [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.
What is the SMILES notation for [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The canonical SMILES for [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc3ccccc3c2C=NNC(=O)C(=O)Nc2ccc(CC)cc2)cc1.
What is the InChIKey of [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The InChIKey is FSJBIYLPUAUUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-3-20-9-14-23(15-10-20)32-28(34)29(35)33-31-19-26-25-8-6-5-7-21(25)13-18-27(26)38-30(36)22-11-16-24(17-12-22)37-4-2/h5-19H,3-4H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
[1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate has a molecular weight of 509.56 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[2-(4-ethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is sourced from PubChem (CID 3827588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).