[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

C20H22N2O7 — CID 7211794

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C20H22N2O7/c1-4-11-28-16-8-5-14(6-9-16)20(24)29-13(2)19(23)21-17-10-7-15(22(25)26)12-18(17)27-3/h5-10,12-13H,4,11H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyXNKXWDGXLHKQFZ-CYBMUJFWSA-N
MW402.40 g/mol
LogP3.58
Rot. Bonds9

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (PubChem CID 7211794) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
PubChem CID7211794
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C20H22N2O7/c1-4-11-28-16-8-5-14(6-9-16)20(24)29-13(2)19(23)21-17-10-7-15(22(25)26)12-18(17)27-3/h5-10,12-13H,4,11H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyXNKXWDGXLHKQFZ-CYBMUJFWSA-N
XLogP3.58
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.58
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

[(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-ethoxy-4-methoxybenzoate
CID 7558658
[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
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (CID 7211794) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The InChIKey is XNKXWDGXLHKQFZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-11-28-16-8-5-14(6-9-16)20(24)29-13(2)19(23)21-17-10-7-15(22(25)26)12-18(17)27-3/h5-10,12-13H,4,11H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate has a molecular weight of 402.40 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is sourced from PubChem (CID 7211794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).