(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol

C27H35ClN2O7 — CID 21140422

About (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol

(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol (PubChem CID 21140422) has the molecular formula C27H35ClN2O7 and a molecular weight of 535.04 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
• PubChem CID: 21140422
• Molecular Formula: C27H35ClN2O7
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.21
• IUPAC Name: (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
• SMILES: O=C(O)/C=C\C(=O)O.OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C23H31ClN2O3.C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: XVIRSZGSFLTRJL-BTJKTKAUSA-N
• XLogP: 2.78
• TPSA: 119.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol?

The IUPAC name of (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol (CID 21140422) is (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol.

What is the SMILES notation for (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol?

The canonical SMILES for (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol is O=C(O)/C=C\C(=O)O.OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol?

The InChIKey is XVIRSZGSFLTRJL-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H31ClN2O3.C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol?

(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol has a molecular weight of 535.04 g/mol, XLogP of 2.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 21140422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).