[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C22H22N2O9 — CID 16958437

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O9/c1-13(22(27)23-16-12-15(24(28)29)4-7-18(16)30-2)33-21(26)8-5-17(25)14-3-6-19-20(11-14)32-10-9-31-19/h3-4,6-7,11-13H,5,8-10H2,1-2H3,(H,23,27)
InChIKeyFMMJXYURTNVDTL-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.91
Rot. Bonds9

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 16958437) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID16958437
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O9/c1-13(22(27)23-16-12-15(24(28)29)4-7-18(16)30-2)33-21(26)8-5-17(25)14-3-6-19-20(11-14)32-10-9-31-19/h3-4,6-7,11-13H,5,8-10H2,1-2H3,(H,23,27)
InChIKeyFMMJXYURTNVDTL-UHFFFAOYSA-N
XLogP2.91
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635201
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18279458
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42973222
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147705
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2478975
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 16958437) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is FMMJXYURTNVDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O9/c1-13(22(27)23-16-12-15(24(28)29)4-7-18(16)30-2)33-21(26)8-5-17(25)14-3-6-19-20(11-14)32-10-9-31-19/h3-4,6-7,11-13H,5,8-10H2,1-2H3,(H,23,27).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 458.42 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 16958437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).