[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate

C24H19ClN2O8 — CID 4001598

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCC(OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19ClN2O8/c1-14(23(28)26-12-15-2-8-21-22(10-15)33-13-32-21)34-24(29)16-3-6-18(7-4-16)35-20-9-5-17(25)11-19(20)27(30)31/h2-11,14H,12-13H2,1H3,(H,26,28)
InChIKeyBWRXCFFHCZRSLV-UHFFFAOYSA-N
MW498.88 g/mol
LogP4.63
Rot. Bonds8

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 4001598) has the molecular formula C24H19ClN2O8 and a molecular weight of 498.88 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
PubChem CID4001598
Molecular FormulaC24H19ClN2O8
Molecular Weight498.88 g/mol
Exact Mass498.08
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCC(OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19ClN2O8/c1-14(23(28)26-12-15-2-8-21-22(10-15)33-13-32-21)34-24(29)16-3-6-18(7-4-16)35-20-9-5-17(25)11-19(20)27(30)31/h2-11,14H,12-13H2,1H3,(H,26,28)
InChIKeyBWRXCFFHCZRSLV-UHFFFAOYSA-N
XLogP4.63
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 8527801
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2627473
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 4001598) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate is CC(OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The InChIKey is BWRXCFFHCZRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O8/c1-14(23(28)26-12-15-2-8-21-22(10-15)33-13-32-21)34-24(29)16-3-6-18(7-4-16)35-20-9-5-17(25)11-19(20)27(30)31/h2-11,14H,12-13H2,1H3,(H,26,28).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 498.88 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 4001598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).