ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate

C18H27N3O6 — CID 134106607

IUPACethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate
SMILESCCCCCOc1ccc([N+](=O)[O-])c(N/N=C(/CC(=O)OCC)OCC)c1
InChIInChI=1S/C18H27N3O6/c1-4-7-8-11-27-14-9-10-16(21(23)24)15(12-14)19-20-17(25-5-2)13-18(22)26-6-3/h9-10,12,19H,4-8,11,13H2,1-3H3/b20-17-
InChIKeyMKVKDADFCWUTRZ-JZJYNLBNSA-N
MW381.43 g/mol
LogP3.88
Rot. Bonds12

About ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate

ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate (PubChem CID 134106607) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate
PubChem CID134106607
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Nameethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate
SMILESCCCCCOc1ccc([N+](=O)[O-])c(N/N=C(/CC(=O)OCC)OCC)c1
InChIInChI=1S/C18H27N3O6/c1-4-7-8-11-27-14-9-10-16(21(23)24)15(12-14)19-20-17(25-5-2)13-18(22)26-6-3/h9-10,12,19H,4-8,11,13H2,1-3H3/b20-17-
InChIKeyMKVKDADFCWUTRZ-JZJYNLBNSA-N
XLogP3.88
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407
ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate
CID 54237557
5-butoxy-2-nitrobenzamide
CID 70418423
5-heptoxy-2-nitrobenzonitrile
CID 115501456
methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate
CID 67365069
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
ethyl 4-(5-butoxy-2-methylanilino)-3-oxobutanoate
CID 176638090
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]pentanoate
CID 43835354
diethyl (3Z)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxohexanedioate
CID 42647602
ethyl (3E)-3-[(4,5-dichloro-2-nitrophenyl)hydrazinylidene]-3-phenylpropanoate
CID 13332178

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate?
The IUPAC name of ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate (CID 134106607) is ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate?
The canonical SMILES for ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate is CCCCCOc1ccc([N+](=O)[O-])c(N/N=C(/CC(=O)OCC)OCC)c1.
What is the InChIKey of ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate?
The InChIKey is MKVKDADFCWUTRZ-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-4-7-8-11-27-14-9-10-16(21(23)24)15(12-14)19-20-17(25-5-2)13-18(22)26-6-3/h9-10,12,19H,4-8,11,13H2,1-3H3/b20-17-.
What are the key properties of ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate?
ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate has a molecular weight of 381.43 g/mol, XLogP of 3.88, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate is sourced from PubChem (CID 134106607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).