3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C20H19NO7 — CID 8020853

IUPAC3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19NO7/c1-4-13-5-7-14(8-6-13)18(22)12(2)28-20(24)16-9-15(19(23)27-3)10-17(11-16)21(25)26/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyCQWGWUCHPQZCAP-GFCCVEGCSA-N
MW385.37 g/mol
LogP3.37
Rot. Bonds7

About 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 8020853) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID8020853
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19NO7/c1-4-13-5-7-14(8-6-13)18(22)12(2)28-20(24)16-9-15(19(23)27-3)10-17(11-16)21(25)26/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyCQWGWUCHPQZCAP-GFCCVEGCSA-N
XLogP3.37
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.37
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

4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
1-O-methyl 3-O-[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrobenzene-1,3-dicarboxylate
CID 8020855
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650745
methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18285725
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55361938
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
3-O-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778762
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852

Frequently Asked Questions

What is the IUPAC name of 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 8020853) is 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is CCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is CQWGWUCHPQZCAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19NO7/c1-4-13-5-7-14(8-6-13)18(22)12(2)28-20(24)16-9-15(19(23)27-3)10-17(11-16)21(25)26/h5-12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 385.37 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 8020853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).