[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

C20H22N2O8 — CID 7558658

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1OC
InChIInChI=1S/C20H22N2O8/c1-5-29-18-10-13(6-9-16(18)27-3)20(24)30-12(2)19(23)21-15-8-7-14(22(25)26)11-17(15)28-4/h6-12H,5H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyZHYPXEAPKNEDJG-GFCCVEGCSA-N
MW418.40 g/mol
LogP3.19
Rot. Bonds9

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7558658) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
PubChem CID7558658
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1OC
InChIInChI=1S/C20H22N2O8/c1-5-29-18-10-13(6-9-16(18)27-3)20(24)30-12(2)19(23)21-15-8-7-14(22(25)26)11-17(15)28-4/h6-12H,5H2,1-4H3,(H,21,23)/t12-/m1/s1
InChIKeyZHYPXEAPKNEDJG-GFCCVEGCSA-N
XLogP3.19
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814866
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534237
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 55326412

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (CID 7558658) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)ccc1OC.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is ZHYPXEAPKNEDJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-5-29-18-10-13(6-9-16(18)27-3)20(24)30-12(2)19(23)21-15-8-7-14(22(25)26)11-17(15)28-4/h6-12H,5H2,1-4H3,(H,21,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 418.40 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7558658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).