[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

C20H21NO6 — CID 55361938

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)c2ccc(CC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO6/c1-4-14-6-8-15(9-7-14)19(22)13(3)27-20(23)16-10-11-18(26-5-2)17(12-16)21(24)25/h6-13H,4-5H2,1-3H3
InChIKeyBUUVZKGFSKMEPU-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.98
Rot. Bonds8

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (PubChem CID 55361938) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
PubChem CID55361938
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OC(C)C(=O)c2ccc(CC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO6/c1-4-14-6-8-15(9-7-14)19(22)13(3)27-20(23)16-10-11-18(26-5-2)17(12-16)21(24)25/h6-13H,4-5H2,1-3H3
InChIKeyBUUVZKGFSKMEPU-UHFFFAOYSA-N
XLogP3.98
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.98
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

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650745
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9388852
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020853
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389044
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809257
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (CID 55361938) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OC(C)C(=O)c2ccc(CC)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is BUUVZKGFSKMEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-4-14-6-8-15(9-7-14)19(22)13(3)27-20(23)16-10-11-18(26-5-2)17(12-16)21(24)25/h6-13H,4-5H2,1-3H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 55361938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).