methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate

C20H18N2O13 — CID 87552727

IUPACmethyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)c1OC(C)=O
InChIInChI=1S/C20H18N2O13/c1-12(23)33-18-16(20(25)30-2)4-3-5-17(18)34-19(24)13-6-8-14(9-7-13)31-10-15(35-22(28)29)11-32-21(26)27/h3-9,15H,10-11H2,1-2H3
InChIKeyRYWJSVQRENHXTK-UHFFFAOYSA-N
MW494.37 g/mol
LogP1.78
Rot. Bonds12

About methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate

methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate (PubChem CID 87552727) has the molecular formula C20H18N2O13 and a molecular weight of 494.37 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate
PubChem CID87552727
Molecular FormulaC20H18N2O13
Molecular Weight494.37 g/mol
Exact Mass494.08
IUPAC Namemethyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)c1OC(C)=O
InChIInChI=1S/C20H18N2O13/c1-12(23)33-18-16(20(25)30-2)4-3-5-17(18)34-19(24)13-6-8-14(9-7-13)31-10-15(35-22(28)29)11-32-21(26)27/h3-9,15H,10-11H2,1-2H3
InChIKeyRYWJSVQRENHXTK-UHFFFAOYSA-N
XLogP1.78
TPSA192.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
(5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate
CID 71455194
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
CID 71733131
naphthalen-1-yl 4-(2-methylpropoxy)benzoate
CID 23011607
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
2,3-bis(4-methoxyphenoxy)propyl nitrate
CID 3257103
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
(2-acetylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012920
(2-formylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011622
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate?
The IUPAC name of methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate (CID 87552727) is methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate?
The canonical SMILES for methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate is COC(=O)c1cccc(OC(=O)c2ccc(OCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc2)c1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate?
The InChIKey is RYWJSVQRENHXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O13/c1-12(23)33-18-16(20(25)30-2)4-3-5-17(18)34-19(24)13-6-8-14(9-7-13)31-10-15(35-22(28)29)11-32-21(26)27/h3-9,15H,10-11H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate?
methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate has a molecular weight of 494.37 g/mol, XLogP of 1.78, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 87552727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).