(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one

C30H36N2O8 — CID 6435327

About (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one

(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one (PubChem CID 6435327) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one.

Molecular Properties

• Compound Name: (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one
• PubChem CID: 6435327
• Molecular Formula: C30H36N2O8
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.25
• IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one
• SMILES: COc1ccc(/C=C/CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(OC)c1OC.O=C([O-])/C=C\C(=O)O
• InChI: InChI=1S/C26H32N2O4.C4H4O4/c1-30-23-15-14-22(25(31-2)26(23)32-3)12-7-13-24(29)28-19-17-27(18-20-28)16-8-11-21-9-5-4-6-10-21;5-3(6)1-2-4(7)8/h4-12,14-15H,13,16-20H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b11-8+,12-7+;2-1-
• InChIKey: QOVXXKMCRPNGGM-FFQPUISLSA-N
• XLogP: 0.93
• TPSA: 129.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one?

The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one (CID 6435327) is (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one.

What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one?

The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one is COc1ccc(/C=C/CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c(OC)c1OC.O=C([O-])/C=C\C(=O)O.

What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one?

The InChIKey is QOVXXKMCRPNGGM-FFQPUISLSA-N. The full InChI is InChI=1S/C26H32N2O4.C4H4O4/c1-30-23-15-14-22(25(31-2)26(23)32-3)12-7-13-24(29)28-19-17-27(18-20-28)16-8-11-21-9-5-4-6-10-21;5-3(6)1-2-4(7)8/h4-12,14-15H,13,16-20H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b11-8+,12-7+;2-1-.

What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one?

(Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one has a molecular weight of 552.62 g/mol, XLogP of 0.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxy-4-oxobut-2-enoate;(E)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-4-(2,3,4-trimethoxyphenyl)but-3-en-1-one is sourced from PubChem (CID 6435327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).