[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

C20H21NO6 — CID 9388852

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO6/c1-5-26-18-9-8-15(11-17(18)21(24)25)20(23)27-14(4)19(22)16-10-12(2)6-7-13(16)3/h6-11,14H,5H2,1-4H3/t14-/m1/s1
InChIKeyPIHIYJLLAYHMRQ-CQSZACIVSA-N
MW371.39 g/mol
LogP4.04
Rot. Bonds7

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9388852) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
PubChem CID9388852
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21NO6/c1-5-26-18-9-8-15(11-17(18)21(24)25)20(23)27-14(4)19(22)16-10-12(2)6-7-13(16)3/h6-11,14H,5H2,1-4H3/t14-/m1/s1
InChIKeyPIHIYJLLAYHMRQ-CQSZACIVSA-N
XLogP4.04
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.04
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'}

Analyze [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650727
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55361938
[(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
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306412
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9389182
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 46809201
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate (CID 9388852) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)O[C@H](C)C(=O)c2cc(C)ccc2C)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is PIHIYJLLAYHMRQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21NO6/c1-5-26-18-9-8-15(11-17(18)21(24)25)20(23)27-14(4)19(22)16-10-12(2)6-7-13(16)3/h6-11,14H,5H2,1-4H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9388852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).