(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate

C23H23N3O15 — CID 71733131

IUPAC(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(OC(=O)CCN)c1
InChIInChI=1S/C23H23N3O15/c1-14(27)39-18-5-3-2-4-17(18)23(30)37-13-36-22(29)15-6-7-19(20(10-15)40-21(28)8-9-24)35-11-16(41-26(33)34)12-38-25(31)32/h2-7,10,16H,8-9,11-13,24H2,1H3
InChIKeyAWTVFPLSQSDNOV-UHFFFAOYSA-N
MW581.44 g/mol
LogP1.00
Rot. Bonds16

About (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate

(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate (PubChem CID 71733131) has the molecular formula C23H23N3O15 and a molecular weight of 581.44 g/mol. Its IUPAC name is (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate.

Molecular Properties

Compound Name(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
PubChem CID71733131
Molecular FormulaC23H23N3O15
Molecular Weight581.44 g/mol
Exact Mass581.11
IUPAC Name(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(OC(=O)CCN)c1
InChIInChI=1S/C23H23N3O15/c1-14(27)39-18-5-3-2-4-17(18)23(30)37-13-36-22(29)15-6-7-19(20(10-15)40-21(28)8-9-24)35-11-16(41-26(33)34)12-38-25(31)32/h2-7,10,16H,8-9,11-13,24H2,1H3
InChIKeyAWTVFPLSQSDNOV-UHFFFAOYSA-N
XLogP1.00
TPSA245.19 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate with MolForge

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Related Compounds

2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
(2-acetyloxybenzoyl)oxymethyl 3-(2-aminopropanoyloxy)-4-pentoxybenzoate
CID 90693700
[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate
CID 89041787
methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate
CID 87552727
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate
CID 91011232
(2-acetyloxybenzoyl)oxymethyl 4-butoxy-3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxybenzoate
CID 90874155
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methanidylbutoxy)benzoate
CID 91011231
[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
CID 157185999
(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868
3,4-dinitrooxybutyl 4-hydroxy-3-methoxybenzoate
CID 59407319

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate?
The IUPAC name of (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate (CID 71733131) is (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate.
What is the SMILES notation for (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate?
The canonical SMILES for (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate is CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(OC(=O)CCN)c1.
What is the InChIKey of (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate?
The InChIKey is AWTVFPLSQSDNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O15/c1-14(27)39-18-5-3-2-4-17(18)23(30)37-13-36-22(29)15-6-7-19(20(10-15)40-21(28)8-9-24)35-11-16(41-26(33)34)12-38-25(31)32/h2-7,10,16H,8-9,11-13,24H2,1H3.
What are the key properties of (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate?
(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate has a molecular weight of 581.44 g/mol, XLogP of 1.00, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate is sourced from PubChem (CID 71733131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).