ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate

C15H21NO7 — CID 145325683

IUPACethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
SMILESCC.COC(=O)CCCOc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C13H15NO7.C2H6/c1-19-11-6-9(8-15)10(14(17)18)7-12(11)21-5-3-4-13(16)20-2;1-2/h6-8H,3-5H2,1-2H3;1-2H3
InChIKeyOTMHLLXMLJLSCG-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.77
Rot. Bonds8

About ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate

ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate (PubChem CID 145325683) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
PubChem CID145325683
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Nameethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
SMILESCC.COC(=O)CCCOc1cc([N+](=O)[O-])c(C=O)cc1OC
InChIInChI=1S/C13H15NO7.C2H6/c1-19-11-6-9(8-15)10(14(17)18)7-12(11)21-5-3-4-13(16)20-2;1-2/h6-8H,3-5H2,1-2H3;1-2H3
InChIKeyOTMHLLXMLJLSCG-UHFFFAOYSA-N
XLogP2.77
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.77
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

ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
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
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate?
The IUPAC name of ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate (CID 145325683) is ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate.
What is the SMILES notation for ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate?
The canonical SMILES for ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate is CC.COC(=O)CCCOc1cc([N+](=O)[O-])c(C=O)cc1OC.
What is the InChIKey of ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate?
The InChIKey is OTMHLLXMLJLSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7.C2H6/c1-19-11-6-9(8-15)10(14(17)18)7-12(11)21-5-3-4-13(16)20-2;1-2/h6-8H,3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate?
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate has a molecular weight of 327.33 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate is sourced from PubChem (CID 145325683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).