[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

C19H20N2O7 — CID 7233372

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O7/c1-3-17(28-13-7-5-4-6-8-13)19(23)27-12-18(22)20-15-10-9-14(26-2)11-16(15)21(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyOQIOELIHXLFJIV-QGZVFWFLSA-N
MW388.38 g/mol
LogP2.94
Rot. Bonds9

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (PubChem CID 7233372) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
PubChem CID7233372
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O7/c1-3-17(28-13-7-5-4-6-8-13)19(23)27-12-18(22)20-15-10-9-14(26-2)11-16(15)21(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,22)/t17-/m1/s1
InChIKeyOQIOELIHXLFJIV-QGZVFWFLSA-N
XLogP2.94
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229792
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7229805
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229794
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233320
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
(2R)-N-(4-ethoxy-2-nitrophenyl)-2-phenoxybutanamide
CID 7409386
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42012447
N-(4-methyl-2-nitrophenyl)-2-phenoxybutanamide
CID 2932932
N-(4-methoxy-2-nitrophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 2915919

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate (CID 7233372) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is CC[C@@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
The InChIKey is OQIOELIHXLFJIV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-3-17(28-13-7-5-4-6-8-13)19(23)27-12-18(22)20-15-10-9-14(26-2)11-16(15)21(24)25/h4-11,17H,3,12H2,1-2H3,(H,20,22)/t17-/m1/s1.
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate has a molecular weight of 388.38 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate is sourced from PubChem (CID 7233372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).