methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate

C14H17NO6 — CID 82347085

IUPACmethyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
SMILESCCOc1ccc(C(=O)CCCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-3-21-13-8-7-10(9-11(13)15(18)19)12(16)5-4-6-14(17)20-2/h7-9H,3-6H2,1-2H3
InChIKeyVHOFBGSEIKQLOP-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.52
Rot. Bonds8

About methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate

methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate (PubChem CID 82347085) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
PubChem CID82347085
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
SMILESCCOc1ccc(C(=O)CCCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-3-21-13-8-7-10(9-11(13)15(18)19)12(16)5-4-6-14(17)20-2/h7-9H,3-6H2,1-2H3
InChIKeyVHOFBGSEIKQLOP-UHFFFAOYSA-N
XLogP2.52
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
CID 82347086
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone
CID 162090290
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
CID 119191364
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate (CID 82347085) is methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate is CCOc1ccc(C(=O)CCCC(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate?
The InChIKey is VHOFBGSEIKQLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-21-13-8-7-10(9-11(13)15(18)19)12(16)5-4-6-14(17)20-2/h7-9H,3-6H2,1-2H3.
What are the key properties of methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate?
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate has a molecular weight of 295.29 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate is sourced from PubChem (CID 82347085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).