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

C28H38FN3O9 — CID 15985844

IUPAC(Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(O)CC3C2=O)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H34FN3O5.C4H4O4/c1-2-12-33-22-5-4-16(25)13-19(22)27-10-8-26(9-11-27)6-3-7-28-23(31)17-14-20(29)21(30)15-18(17)24(28)32;5-3(6)1-2-4(7)8/h4-5,13,17-18,20-21,29-30H,2-3,6-12,14-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQPTFEVGKJGBWMK-BTJKTKAUSA-N
MW579.62 g/mol
LogP0.96
Rot. Bonds10

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

(Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 15985844) has the molecular formula C28H38FN3O9 and a molecular weight of 579.62 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID15985844
Molecular FormulaC28H38FN3O9
Molecular Weight579.62 g/mol
Exact Mass579.26
IUPAC Name(Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(O)CC3C2=O)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H34FN3O5.C4H4O4/c1-2-12-33-22-5-4-16(25)13-19(22)27-10-8-26(9-11-27)6-3-7-28-23(31)17-14-20(29)21(30)15-18(17)24(28)32;5-3(6)1-2-4(7)8/h4-5,13,17-18,20-21,29-30H,2-3,6-12,14-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQPTFEVGKJGBWMK-BTJKTKAUSA-N
XLogP0.96
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 15985844) is (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCCOc1ccc(F)cc1N1CCN(CCCN2C(=O)C3CC(O)C(O)CC3C2=O)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QPTFEVGKJGBWMK-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H34FN3O5.C4H4O4/c1-2-12-33-22-5-4-16(25)13-19(22)27-10-8-26(9-11-27)6-3-7-28-23(31)17-14-20(29)21(30)15-18(17)24(28)32;5-3(6)1-2-4(7)8/h4-5,13,17-18,20-21,29-30H,2-3,6-12,14-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 579.62 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 15985844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).