[3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate

C30H31N3O9 — CID 129034142

About [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate

[3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate (PubChem CID 129034142) has the molecular formula C30H31N3O9 and a molecular weight of 577.59 g/mol. Its IUPAC name is [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate
• PubChem CID: 129034142
• Molecular Formula: C30H31N3O9
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.21
• IUPAC Name: [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate
• SMILES: CCCn1c(=O)n(CC(O)COC(=O)c2ccccc2)c(=O)n(CC(O)COC(=O)c2cccc3ccccc23)c1=O
• InChI: InChI=1S/C30H31N3O9/c1-2-15-31-28(38)32(16-22(34)18-41-26(36)21-10-4-3-5-11-21)30(40)33(29(31)39)17-23(35)19-42-27(37)25-14-8-12-20-9-6-7-13-24(20)25/h3-14,22-23,34-35H,2,15-19H2,1H3
• InChIKey: SKTILKITPVVIPQ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 159.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate?

The IUPAC name of [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) is [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate.

What is the SMILES notation for [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate?

The canonical SMILES for [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate is CCCn1c(=O)n(CC(O)COC(=O)c2ccccc2)c(=O)n(CC(O)COC(=O)c2cccc3ccccc23)c1=O.

What is the InChIKey of [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate?

The InChIKey is SKTILKITPVVIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O9/c1-2-15-31-28(38)32(16-22(34)18-41-26(36)21-10-4-3-5-11-21)30(40)33(29(31)39)17-23(35)19-42-27(37)25-14-8-12-20-9-6-7-13-24(20)25/h3-14,22-23,34-35H,2,15-19H2,1H3.

What are the key properties of [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate?

[3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate has a molecular weight of 577.59 g/mol, XLogP of 1.17, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(3-benzoyloxy-2-hydroxypropyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]-2-hydroxypropyl] naphthalene-1-carboxylate is sourced from PubChem (CID 129034142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).