dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate

C16H21NO7 — CID 10593156

IUPACdimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate
SMILESCOC(=O)CCC(C(=O)OC)(C(C)c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H21NO7/c1-11(12-5-7-13(22-2)8-6-12)16(17(20)21,15(19)24-4)10-9-14(18)23-3/h5-8,11H,9-10H2,1-4H3
InChIKeyMAKHTPOOYPJYJX-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.94
Rot. Bonds8

About dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate

dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate (PubChem CID 10593156) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate
PubChem CID10593156
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namedimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate
SMILESCOC(=O)CCC(C(=O)OC)(C(C)c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H21NO7/c1-11(12-5-7-13(22-2)8-6-12)16(17(20)21,15(19)24-4)10-9-14(18)23-3/h5-8,11H,9-10H2,1-4H3
InChIKeyMAKHTPOOYPJYJX-UHFFFAOYSA-N
XLogP1.94
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate
CID 10519939
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
(4-methoxyphenyl) 4-fluoro-4-nitrononanoate
CID 102312593
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
methyl 4-[[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl]butanoate
CID 81353565
1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
CID 54163355
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
methyl 6-hydroxy-4-methyl-4-nitroheptanoate
CID 12028008

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate?
The IUPAC name of dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate (CID 10593156) is dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate?
The canonical SMILES for dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate is COC(=O)CCC(C(=O)OC)(C(C)c1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate?
The InChIKey is MAKHTPOOYPJYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-11(12-5-7-13(22-2)8-6-12)16(17(20)21,15(19)24-4)10-9-14(18)23-3/h5-8,11H,9-10H2,1-4H3.
What are the key properties of dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate?
dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate has a molecular weight of 339.34 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate is sourced from PubChem (CID 10593156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).