[4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate

C20H19NO10 — CID 25264033

IUPAC[4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCCCO[N+](=O)[O-])cc1
InChIInChI=1S/C20H19NO10/c1-14(22)31-18-6-3-2-5-17(18)20(24)29-13-28-19(23)15-7-9-16(10-8-15)27-11-4-12-30-21(25)26/h2-3,5-10H,4,11-13H2,1H3
InChIKeyUYAKJNDMYSQUAR-UHFFFAOYSA-N
MW433.37 g/mol
LogP2.56
Rot. Bonds11

About [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate

[4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate (PubChem CID 25264033) has the molecular formula C20H19NO10 and a molecular weight of 433.37 g/mol. Its IUPAC name is [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name[4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate
PubChem CID25264033
Molecular FormulaC20H19NO10
Molecular Weight433.37 g/mol
Exact Mass433.10
IUPAC Name[4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCCCO[N+](=O)[O-])cc1
InChIInChI=1S/C20H19NO10/c1-14(22)31-18-6-3-2-5-17(18)20(24)29-13-28-19(23)15-7-9-16(10-8-15)27-11-4-12-30-21(25)26/h2-3,5-10H,4,11-13H2,1H3
InChIKeyUYAKJNDMYSQUAR-UHFFFAOYSA-N
XLogP2.56
TPSA140.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate?
The IUPAC name of [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate (CID 25264033) is [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate.
What is the SMILES notation for [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate?
The canonical SMILES for [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCCCO[N+](=O)[O-])cc1.
What is the InChIKey of [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate?
The InChIKey is UYAKJNDMYSQUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO10/c1-14(22)31-18-6-3-2-5-17(18)20(24)29-13-28-19(23)15-7-9-16(10-8-15)27-11-4-12-30-21(25)26/h2-3,5-10H,4,11-13H2,1H3.
What are the key properties of [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate?
[4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate has a molecular weight of 433.37 g/mol, XLogP of 2.56, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrooxypropoxy)benzoyl]oxymethyl 2-acetyloxybenzoate is sourced from PubChem (CID 25264033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).