calcium;bis(2-acetyloxybenzoate);urea

C19H18CaN2O9 — CID 21975

IUPACcalcium;bis(2-acetyloxybenzoate);urea
SMILESCC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].NC(N)=O.[Ca+2]
InChIInChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2
InChIKeyVYMUGTALCSPLDM-UHFFFAOYSA-L
MW458.44 g/mol
LogP-1.41
Rot. Bonds4

About calcium;bis(2-acetyloxybenzoate);urea

calcium;bis(2-acetyloxybenzoate);urea (PubChem CID 21975) has the molecular formula C19H18CaN2O9 and a molecular weight of 458.44 g/mol. Its IUPAC name is calcium;bis(2-acetyloxybenzoate);urea.

Molecular Properties

Compound Namecalcium;bis(2-acetyloxybenzoate);urea
PubChem CID21975
Molecular FormulaC19H18CaN2O9
Molecular Weight458.44 g/mol
Exact Mass458.06
IUPAC Namecalcium;bis(2-acetyloxybenzoate);urea
SMILESCC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].NC(N)=O.[Ca+2]
InChIInChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2
InChIKeyVYMUGTALCSPLDM-UHFFFAOYSA-L
XLogP-1.41
TPSA201.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Aspirin
CID 2244
Salsalate
CID 5161
Phenyl Salicylate
CID 8361
Methyl acetylsalicylic acid
CID 68484
3-(Nitroxymethyl)phenyl 2-acetoxybenzoate
CID 119032
o-TOLYL SALICYLATE
CID 61159
p-Cresyl salicylate
CID 69091
Acetylsalicylsalicylic acid
CID 10745
NO-aspirin
CID 9818919
Acetylsalicylate
CID 3434975
Copper, tetrakis[mu-[2-(acetyloxy)benzoato-kappaO:kappaO']]di-
CID 92244
2-((1-Oxopentyl)oxy)benzoic acid
CID 135269

Frequently Asked Questions

What is the IUPAC name of calcium;bis(2-acetyloxybenzoate);urea?
The IUPAC name of calcium;bis(2-acetyloxybenzoate);urea (CID 21975) is calcium;bis(2-acetyloxybenzoate);urea.
What is the SMILES notation for calcium;bis(2-acetyloxybenzoate);urea?
The canonical SMILES for calcium;bis(2-acetyloxybenzoate);urea is CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].NC(N)=O.[Ca+2].
What is the InChIKey of calcium;bis(2-acetyloxybenzoate);urea?
The InChIKey is VYMUGTALCSPLDM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2.
What are the key properties of calcium;bis(2-acetyloxybenzoate);urea?
calcium;bis(2-acetyloxybenzoate);urea has a molecular weight of 458.44 g/mol, XLogP of -1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2-acetyloxybenzoate);urea is sourced from PubChem (CID 21975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).