butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C28H40FN3O10 — CID 15985274

About butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 15985274) has the molecular formula C28H40FN3O10 and a molecular weight of 597.64 g/mol. Its IUPAC name is butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 15985274
• Molecular Formula: C28H40FN3O10
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.27
• IUPAC Name: butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: CC(C)Oc1ccc(F)cc1N1CCN(CC(O)CN2C(=O)C3CC(O)C(O)CC3C2=O)CC1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H34FN3O6.C4H6O4/c1-14(2)34-22-4-3-15(25)9-19(22)27-7-5-26(6-8-27)12-16(29)13-28-23(32)17-10-20(30)21(31)11-18(17)24(28)33;5-3(6)1-2-4(7)8/h3-4,9,14,16-18,20-21,29-31H,5-8,10-13H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: JJELDNNRWAGQJP-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 188.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 15985274) is butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)Oc1ccc(F)cc1N1CCN(CC(O)CN2C(=O)C3CC(O)C(O)CC3C2=O)CC1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is JJELDNNRWAGQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O6.C4H6O4/c1-14(2)34-22-4-3-15(25)9-19(22)27-7-5-26(6-8-27)12-16(29)13-28-23(32)17-10-20(30)21(31)11-18(17)24(28)33;5-3(6)1-2-4(7)8/h3-4,9,14,16-18,20-21,29-31H,5-8,10-13H2,1-2H3;1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 597.64 g/mol, XLogP of 0.15, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 15985274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).