[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate

C22H24N2O14 — CID 89041787

IUPAC[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccccc1OC(=O)CCC(CON(O)O)ON(O)O
InChIInChI=1S/C22H24N2O14/c1-14(25)36-18-8-4-2-6-16(18)21(27)33-13-34-22(28)17-7-3-5-9-19(17)37-20(26)11-10-15(38-24(31)32)12-35-23(29)30/h2-9,15,29-32H,10-13H2,1H3
InChIKeyRJOHVZJAMPOWGK-UHFFFAOYSA-N
MW540.43 g/mol
LogP1.66
Rot. Bonds14

About [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate

[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate (PubChem CID 89041787) has the molecular formula C22H24N2O14 and a molecular weight of 540.43 g/mol. Its IUPAC name is [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate
PubChem CID89041787
Molecular FormulaC22H24N2O14
Molecular Weight540.43 g/mol
Exact Mass540.12
IUPAC Name[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccccc1OC(=O)CCC(CON(O)O)ON(O)O
InChIInChI=1S/C22H24N2O14/c1-14(25)36-18-8-4-2-6-16(18)21(27)33-13-34-22(28)17-7-3-5-9-19(17)37-20(26)11-10-15(38-24(31)32)12-35-23(29)30/h2-9,15,29-32H,10-13H2,1H3
InChIKeyRJOHVZJAMPOWGK-UHFFFAOYSA-N
XLogP1.66
TPSA211.06 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-oxobutanoyloxy)benzoyl]oxymethyl 2-methoxybenzoate
CID 59168438
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
CID 71733131
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
CID 89125455
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
1-(diethylamino)ethyl 2-acetyloxybenzoate
CID 3014546
(2-acetamidophenyl)methyl 2-acetyloxybenzoate
CID 20571663
[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethyl] 2-acetyloxybenzoate
CID 15616258
1-(dimethylamino)ethyl 2-acetyloxybenzoate
CID 21481334
[5-(2-acetyloxybenzoyl)oxy-3-[2-(2-acetyloxybenzoyl)oxyethyl]pentyl] pyridine-3-carboxylate
CID 44622730

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate?
The IUPAC name of [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate (CID 89041787) is [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate.
What is the SMILES notation for [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate?
The canonical SMILES for [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccccc1OC(=O)CCC(CON(O)O)ON(O)O.
What is the InChIKey of [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate?
The InChIKey is RJOHVZJAMPOWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O14/c1-14(25)36-18-8-4-2-6-16(18)21(27)33-13-34-22(28)17-7-3-5-9-19(17)37-20(26)11-10-15(38-24(31)32)12-35-23(29)30/h2-9,15,29-32H,10-13H2,1H3.
What are the key properties of [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate?
[2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate has a molecular weight of 540.43 g/mol, XLogP of 1.66, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis[(dihydroxyamino)oxy]pentanoyloxy]benzoyl]oxymethyl 2-acetyloxybenzoate is sourced from PubChem (CID 89041787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).