ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate

C16H21NO7 — CID 126622319

IUPACethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
SMILESCCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C16H21NO7/c1-3-23-16(19)7-5-4-6-8-24-15-10-13(17(20)21)12(11-18)9-14(15)22-2/h9-11H,3-8H2,1-2H3
InChIKeyODNPTSRKHQQDAZ-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.92
Rot. Bonds11

About ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate

ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate (PubChem CID 126622319) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate.

Molecular Properties

Compound Nameethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
PubChem CID126622319
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Nameethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
SMILESCCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C16H21NO7/c1-3-23-16(19)7-5-4-6-8-24-15-10-13(17(20)21)12(11-18)9-14(15)22-2/h9-11H,3-8H2,1-2H3
InChIKeyODNPTSRKHQQDAZ-UHFFFAOYSA-N
XLogP2.92
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974
4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde
CID 161053351
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate?
The IUPAC name of ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate (CID 126622319) is ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate.
What is the SMILES notation for ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate?
The canonical SMILES for ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate is CCOC(=O)CCCCCOc1cc([N+](=O)[O-])c(C=O)cc1OC.
What is the InChIKey of ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate?
The InChIKey is ODNPTSRKHQQDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-3-23-16(19)7-5-4-6-8-24-15-10-13(17(20)21)12(11-18)9-14(15)22-2/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate?
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate has a molecular weight of 339.34 g/mol, XLogP of 2.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate is sourced from PubChem (CID 126622319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).