ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate

C15H19NO6 — CID 25228165

IUPACethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
SMILESCCOC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1ccccc1OC
InChIInChI=1S/C15H19NO6/c1-4-22-15(18)14(10(2)17)12(9-16(19)20)11-7-5-6-8-13(11)21-3/h5-8,12,14H,4,9H2,1-3H3
InChIKeyASFMFKLHCQCVOP-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.82
Rot. Bonds8

About ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate

ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate (PubChem CID 25228165) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
PubChem CID25228165
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Nameethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
SMILESCCOC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1ccccc1OC
InChIInChI=1S/C15H19NO6/c1-4-22-15(18)14(10(2)17)12(9-16(19)20)11-7-5-6-8-13(11)21-3/h5-8,12,14H,4,9H2,1-3H3
InChIKeyASFMFKLHCQCVOP-UHFFFAOYSA-N
XLogP1.82
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
CID 76575291
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanoate
CID 81387523
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate?
The IUPAC name of ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate (CID 25228165) is ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate?
The canonical SMILES for ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate is CCOC(=O)C(C(C)=O)C(C[N+](=O)[O-])c1ccccc1OC.
What is the InChIKey of ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate?
The InChIKey is ASFMFKLHCQCVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-4-22-15(18)14(10(2)17)12(9-16(19)20)11-7-5-6-8-13(11)21-3/h5-8,12,14H,4,9H2,1-3H3.
What are the key properties of ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate?
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate has a molecular weight of 309.32 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate is sourced from PubChem (CID 25228165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).