[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate

C31H22N4O7 — CID 23448719

IUPAC[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate
SMILESN#Cc1ncn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C31H22N4O7/c32-16-23-24(17-33)35(19-34-23)28-27(42-31(38)22-14-8-3-9-15-22)26(41-30(37)21-12-6-2-7-13-21)25(40-28)18-39-29(36)20-10-4-1-5-11-20/h1-15,19,25-28H,18H2
InChIKeyMMUAYKUUUPKUSQ-UHFFFAOYSA-N
MW562.54 g/mol
LogP3.83
Rot. Bonds8

About [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 23448719) has the molecular formula C31H22N4O7 and a molecular weight of 562.54 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID23448719
Molecular FormulaC31H22N4O7
Molecular Weight562.54 g/mol
Exact Mass562.15
IUPAC Name[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate
SMILESN#Cc1ncn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1C#N
InChIInChI=1S/C31H22N4O7/c32-16-23-24(17-33)35(19-34-23)28-27(42-31(38)22-14-8-3-9-15-22)26(41-30(37)21-12-6-2-7-13-21)25(40-28)18-39-29(36)20-10-4-1-5-11-20/h1-15,19,25-28H,18H2
InChIKeyMMUAYKUUUPKUSQ-UHFFFAOYSA-N
XLogP3.83
TPSA153.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
2-[1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]acetic acid
CID 54567227
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate
CID 169099092
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl benzoate
CID 137288891
[(2R,5S)-5-(6-amino-2-chloropurin-7-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 88559361

Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate (CID 23448719) is [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate is N#Cc1ncn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c1C#N.
What is the InChIKey of [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is MMUAYKUUUPKUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O7/c32-16-23-24(17-33)35(19-34-23)28-27(42-31(38)22-14-8-3-9-15-22)26(41-30(37)21-12-6-2-7-13-21)25(40-28)18-39-29(36)20-10-4-1-5-11-20/h1-15,19,25-28H,18H2.
What are the key properties of [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate?
[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 562.54 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 23448719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).