[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

C19H19ClN2O6 — CID 2581243

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19ClN2O6/c1-12(2)10-21-18(23)11-27-19(24)13-3-6-15(7-4-13)28-17-8-5-14(20)9-16(17)22(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,23)
InChIKeyVOQDOXMDTQCDKH-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.97
Rot. Bonds8

About [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 2581243) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
PubChem CID2581243
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCC(C)CNC(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19ClN2O6/c1-12(2)10-21-18(23)11-27-19(24)13-3-6-15(7-4-13)28-17-8-5-14(20)9-16(17)22(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,23)
InChIKeyVOQDOXMDTQCDKH-UHFFFAOYSA-N
XLogP3.97
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.97
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

[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 29395314
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 8527801
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562561

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 2581243) is [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is CC(C)CNC(=O)COC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The InChIKey is VOQDOXMDTQCDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-12(2)10-21-18(23)11-27-19(24)13-3-6-15(7-4-13)28-17-8-5-14(20)9-16(17)22(25)26/h3-9,12H,10-11H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 406.82 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 2581243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).