[3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate

C39H33N3O10 — CID 129034143

IUPAC[3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate
SMILESCn1c(=O)n(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)c(=O)n(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)c1=O
InChIInChI=1S/C39H33N3O10/c1-40-37(47)41(21-29(43)23-50-36(46)33-31-18-10-8-16-27(31)20-28-17-9-11-19-32(28)33)39(49)42(38(40)48)22-30(52-35(45)26-14-6-3-7-15-26)24-51-34(44)25-12-4-2-5-13-25/h2-20,29-30,43H,21-24H2,1H3
InChIKeyXUSYKOHYOHDNEB-UHFFFAOYSA-N
MW703.70 g/mol
LogP3.32
Rot. Bonds12

About [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate

[3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate (PubChem CID 129034143) has the molecular formula C39H33N3O10 and a molecular weight of 703.70 g/mol. Its IUPAC name is [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate
PubChem CID129034143
Molecular FormulaC39H33N3O10
Molecular Weight703.70 g/mol
Exact Mass703.22
IUPAC Name[3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate
SMILESCn1c(=O)n(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)c(=O)n(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)c1=O
InChIInChI=1S/C39H33N3O10/c1-40-37(47)41(21-29(43)23-50-36(46)33-31-18-10-8-16-27(31)20-28-17-9-11-19-32(28)33)39(49)42(38(40)48)22-30(52-35(45)26-14-6-3-7-15-26)24-51-34(44)25-12-4-2-5-13-25/h2-20,29-30,43H,21-24H2,1H3
InChIKeyXUSYKOHYOHDNEB-UHFFFAOYSA-N
XLogP3.32
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.70
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate
CID 129034137
[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate
CID 129034108
[2-hydroxy-3-[3-[3-hydroxy-2-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] naphthalene-2-carboxylate
CID 129034125
[3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate
CID 129034142
[1-[3-[2-(anthracene-9-carbonyloxy)-3-hydroxypropyl]-5-ethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-hydroxypropan-2-yl] anthracene-9-carboxylate
CID 129034105
[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate
CID 162503771
[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-1-carbonyloxy)propyl]-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propyl] naphthalene-1-carboxylate
CID 129034159
[2-hydroxy-3-[3-[(2S)-2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-5-[2-hydroxy-3-(4-hydroxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] 4-hydroxybenzoate
CID 173499285
[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
CID 59559105
(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
CID 54261077
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
phenacyl anthracene-9-carboxylate
CID 3297262

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate?
The IUPAC name of [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate (CID 129034143) is [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate.
What is the SMILES notation for [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate?
The canonical SMILES for [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate is Cn1c(=O)n(CC(O)COC(=O)c2c3ccccc3cc3ccccc23)c(=O)n(CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)c1=O.
What is the InChIKey of [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate?
The InChIKey is XUSYKOHYOHDNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O10/c1-40-37(47)41(21-29(43)23-50-36(46)33-31-18-10-8-16-27(31)20-28-17-9-11-19-32(28)33)39(49)42(38(40)48)22-30(52-35(45)26-14-6-3-7-15-26)24-51-34(44)25-12-4-2-5-13-25/h2-20,29-30,43H,21-24H2,1H3.
What are the key properties of [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate?
[3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate has a molecular weight of 703.70 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dibenzoyloxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate is sourced from PubChem (CID 129034143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).