but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C28H37F2N3O8 — CID 69407712

About but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 69407712) has the molecular formula C28H37F2N3O8 and a molecular weight of 581.61 g/mol. Its IUPAC name is but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 69407712
• Molecular Formula: C28H37F2N3O8
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.25
• IUPAC Name: but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: CC(C)Oc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C24H33F2N3O4.C4H4O4/c1-15(2)33-22-5-4-16(25)12-20(22)28-10-8-27(9-11-28)6-3-7-29-23(31)17-13-19(26)21(30)14-18(17)24(29)32;5-3(6)1-2-4(7)8/h4-5,12,15,17-19,21,30H,3,6-11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: DOYTWSSZECHLPV-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 147.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 69407712) is but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

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

The canonical SMILES for but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)Oc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.O=C(O)C=CC(=O)O.

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

The InChIKey is DOYTWSSZECHLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O4.C4H4O4/c1-15(2)33-22-5-4-16(25)12-20(22)28-10-8-27(9-11-28)6-3-7-29-23(31)17-13-19(26)21(30)14-18(17)24(29)32;5-3(6)1-2-4(7)8/h4-5,12,15,17-19,21,30H,3,6-11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8).

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

but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 581.61 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 69407712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).