(Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine

C30H34ClN3O4 — CID 90742566

About (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine

(Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 90742566) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
• PubChem CID: 90742566
• Molecular Formula: C30H34ClN3O4
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.22
• IUPAC Name: (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine
• SMILES: Cc1cc(-c2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)ccn2)cc(C)c1C.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C26H30ClN3.C4H4O4/c1-19-14-24(15-20(2)21(19)3)26-16-23(8-9-28-26)18-30-12-10-29(11-13-30)17-22-4-6-25(27)7-5-22;5-3(6)1-2-4(7)8/h4-9,14-16H,10-13,17-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: VNCZVHBHCWIPAE-BTJKTKAUSA-N
• XLogP: 5.36
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?

The IUPAC name of (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine (CID 90742566) is (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine.

What is the SMILES notation for (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?

The canonical SMILES for (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine is Cc1cc(-c2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)ccn2)cc(C)c1C.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?

The InChIKey is VNCZVHBHCWIPAE-BTJKTKAUSA-N. The full InChI is InChI=1S/C26H30ClN3.C4H4O4/c1-19-14-24(15-20(2)21(19)3)26-16-23(8-9-28-26)18-30-12-10-29(11-13-30)17-22-4-6-25(27)7-5-22;5-3(6)1-2-4(7)8/h4-9,14-16H,10-13,17-18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine?

(Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 536.07 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;1-[(4-chlorophenyl)methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 90742566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).