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

C28H38FN3O8 — CID 15985417

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

(Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 15985417) has the molecular formula C28H38FN3O8 and a molecular weight of 563.62 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 15985417
• Molecular Formula: C28H38FN3O8
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.26
• IUPAC Name: (Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: CC(C)Oc1ccccc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C24H34FN3O4.C4H4O4/c1-16(2)32-22-7-4-3-6-20(22)27-12-10-26(11-13-27)8-5-9-28-23(30)17-14-19(25)21(29)15-18(17)24(28)31;5-3(6)1-2-4(7)8/h3-4,6-7,16-19,21,29H,5,8-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: CXFKYYKHECNYPT-BTJKTKAUSA-N
• XLogP: 1.79
• TPSA: 147.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	1.79
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 (Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 15985417) is (Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

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

The canonical SMILES for (Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)Oc1ccccc1N1CCN(CCCN2C(=O)C3CC(O)C(F)CC3C2=O)CC1.O=C(O)/C=C\C(=O)O.

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

The InChIKey is CXFKYYKHECNYPT-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H34FN3O4.C4H4O4/c1-16(2)32-22-7-4-3-6-20(22)27-12-10-26(11-13-27)8-5-9-28-23(30)17-14-19(25)21(29)15-18(17)24(28)31;5-3(6)1-2-4(7)8/h3-4,6-7,16-19,21,29H,5,8-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

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

(Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 563.62 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;5-fluoro-6-hydroxy-2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 15985417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).