[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

C17H14Cl2N2O6 — CID 8708176

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2N2O6/c1-9(16(22)20-13-5-4-11(18)8-12(13)19)27-17(23)10-3-6-15(26-2)14(7-10)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m1/s1
InChIKeyJGNIFXAYUXZDGO-SECBINFHSA-N
MW413.21 g/mol
LogP4.09
Rot. Bonds6

About [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (PubChem CID 8708176) has the molecular formula C17H14Cl2N2O6 and a molecular weight of 413.21 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
PubChem CID8708176
Molecular FormulaC17H14Cl2N2O6
Molecular Weight413.21 g/mol
Exact Mass412.02
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2N2O6/c1-9(16(22)20-13-5-4-11(18)8-12(13)19)27-17(23)10-3-6-15(26-2)14(7-10)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m1/s1
InChIKeyJGNIFXAYUXZDGO-SECBINFHSA-N
XLogP4.09
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 54.09
H-Bond Donors ≤ 51
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'}

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Related Compounds

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 46811183
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42986873
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785882
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (CID 8708176) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The InChIKey is JGNIFXAYUXZDGO-SECBINFHSA-N. The full InChI is InChI=1S/C17H14Cl2N2O6/c1-9(16(22)20-13-5-4-11(18)8-12(13)19)27-17(23)10-3-6-15(26-2)14(7-10)21(24)25/h3-9H,1-2H3,(H,20,22)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate has a molecular weight of 413.21 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 8708176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).