[2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate

C44H34F3N3O10 — CID 90931177

IUPAC[2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate
SMILESCOc1ccc(-c2nnc(C3OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)n2CC(F)(F)F)cc1
InChIInChI=1S/C44H34F3N3O10/c1-55-32-24-22-27(23-25-32)37-48-49-38(50(37)26-44(45,46)47)35-33(56-39(51)28-14-6-2-7-15-28)34(57-40(52)29-16-8-3-9-17-29)36(58-41(53)30-18-10-4-11-19-30)43(59-35)60-42(54)31-20-12-5-13-21-31/h2-25,33-36,43H,26H2,1H3
InChIKeyQVYCRONDJLWAHE-UHFFFAOYSA-N
MW821.76 g/mol
LogP7.45
Rot. Bonds12

About [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate

[2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate (PubChem CID 90931177) has the molecular formula C44H34F3N3O10 and a molecular weight of 821.76 g/mol. Its IUPAC name is [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate
PubChem CID90931177
Molecular FormulaC44H34F3N3O10
Molecular Weight821.76 g/mol
Exact Mass821.22
IUPAC Name[2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate
SMILESCOc1ccc(-c2nnc(C3OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)n2CC(F)(F)F)cc1
InChIInChI=1S/C44H34F3N3O10/c1-55-32-24-22-27(23-25-32)37-48-49-38(50(37)26-44(45,46)47)35-33(56-39(51)28-14-6-2-7-15-28)34(57-40(52)29-16-8-3-9-17-29)36(58-41(53)30-18-10-4-11-19-30)43(59-35)60-42(54)31-20-12-5-13-21-31/h2-25,33-36,43H,26H2,1H3
InChIKeyQVYCRONDJLWAHE-UHFFFAOYSA-N
XLogP7.45
TPSA154.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.76
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10842313
[(3R,4R,5S,6R)-2,3-dibenzoyloxy-5-methoxy-6-phenyloxan-4-yl] benzoate
CID 161447624
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10746466
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(4S,5R)-2-hydroxy-6-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4,5-dimethyloxan-3-yl] benzoate
CID 58538274

Frequently Asked Questions

What is the IUPAC name of [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate?
The IUPAC name of [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate (CID 90931177) is [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate.
What is the SMILES notation for [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate?
The canonical SMILES for [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate is COc1ccc(-c2nnc(C3OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)n2CC(F)(F)F)cc1.
What is the InChIKey of [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate?
The InChIKey is QVYCRONDJLWAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F3N3O10/c1-55-32-24-22-27(23-25-32)37-48-49-38(50(37)26-44(45,46)47)35-33(56-39(51)28-14-6-2-7-15-28)34(57-40(52)29-16-8-3-9-17-29)36(58-41(53)30-18-10-4-11-19-30)43(59-35)60-42(54)31-20-12-5-13-21-31/h2-25,33-36,43H,26H2,1H3.
What are the key properties of [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate?
[2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate has a molecular weight of 821.76 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5-tribenzoyloxy-6-[5-(4-methoxyphenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]oxan-4-yl] benzoate is sourced from PubChem (CID 90931177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).