[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

C19H19NO6 — CID 3310481

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C19H19NO6/c1-12-8-13(2)19(14(3)9-12)26-11-18(22)25-10-17(21)15-4-6-16(7-5-15)20(23)24/h4-9H,10-11H2,1-3H3
InChIKeyLNRLTBGCCHGLTO-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.32
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 3310481) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID3310481
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C19H19NO6/c1-12-8-13(2)19(14(3)9-12)26-11-18(22)25-10-17(21)15-4-6-16(7-5-15)20(23)24/h4-9H,10-11H2,1-3H3
InChIKeyLNRLTBGCCHGLTO-UHFFFAOYSA-N
XLogP3.32
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.32
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

1-(4-methylphenyl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 63566170
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997982
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2388389
[2-(4-methylphenyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23762287
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405569
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997971
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3341760
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004059
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 23820536
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (CID 3310481) is [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(OCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is LNRLTBGCCHGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12-8-13(2)19(14(3)9-12)26-11-18(22)25-10-17(21)15-4-6-16(7-5-15)20(23)24/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 357.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 3310481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).