ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate

C19H28N2O7 — CID 54237557

IUPACethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc([N+](=O)[O-])c(NC(CC)C(=O)OCC)c1
InChIInChI=1S/C19H28N2O7/c1-4-15(19(23)27-6-3)20-16-13-14(10-11-17(16)21(24)25)28-12-8-7-9-18(22)26-5-2/h10-11,13,15,20H,4-9,12H2,1-3H3
InChIKeyQNQJOMZNPYRWGH-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.46
Rot. Bonds13

About ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate

ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate (PubChem CID 54237557) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate
PubChem CID54237557
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Nameethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc([N+](=O)[O-])c(NC(CC)C(=O)OCC)c1
InChIInChI=1S/C19H28N2O7/c1-4-15(19(23)27-6-3)20-16-13-14(10-11-17(16)21(24)25)28-12-8-7-9-18(22)26-5-2/h10-11,13,15,20H,4-9,12H2,1-3H3
InChIKeyQNQJOMZNPYRWGH-UHFFFAOYSA-N
XLogP3.46
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (3Z)-3-ethoxy-3-[(2-nitro-5-pentoxyphenyl)hydrazinylidene]propanoate
CID 134106607
methyl 6-[3-(3,5-dimethylanilino)-4-nitrophenoxy]hexanoate
CID 67365069
ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate
CID 70415098
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
5-butoxy-2-nitrobenzamide
CID 70418423
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
CID 103484937
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
CID 70414235
3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
CID 19692212

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate?
The IUPAC name of ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate (CID 54237557) is ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate?
The canonical SMILES for ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate is CCOC(=O)CCCCOc1ccc([N+](=O)[O-])c(NC(CC)C(=O)OCC)c1.
What is the InChIKey of ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate?
The InChIKey is QNQJOMZNPYRWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7/c1-4-15(19(23)27-6-3)20-16-13-14(10-11-17(16)21(24)25)28-12-8-7-9-18(22)26-5-2/h10-11,13,15,20H,4-9,12H2,1-3H3.
What are the key properties of ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate?
ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate has a molecular weight of 396.44 g/mol, XLogP of 3.46, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate is sourced from PubChem (CID 54237557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).