(Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate

C41H43ClN2O8 — CID 20839490

About (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate

(Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate (PubChem CID 20839490) has the molecular formula C41H43ClN2O8 and a molecular weight of 727.25 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate
• PubChem CID: 20839490
• Molecular Formula: C41H43ClN2O8
• Molecular Weight: 727.25 g/mol
• Exact Mass: 726.27
• IUPAC Name: (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate
• SMILES: CC(C(=O)OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc(C(=O)c2ccccc2)c1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C37H39ClN2O4.C4H4O4/c1-28(32-13-8-14-33(27-32)36(41)31-11-6-3-7-12-31)37(42)44-26-25-43-24-23-39-19-21-40(22-20-39)35(29-9-4-2-5-10-29)30-15-17-34(38)18-16-30;5-3(6)1-2-4(7)8/h2-18,27-28,35H,19-26H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: YHCVDJDOXFGFTH-BTJKTKAUSA-N
• XLogP: 6.35
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.25
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate?

The IUPAC name of (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate (CID 20839490) is (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate.

What is the SMILES notation for (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate?

The canonical SMILES for (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate is CC(C(=O)OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc(C(=O)c2ccccc2)c1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate?

The InChIKey is YHCVDJDOXFGFTH-BTJKTKAUSA-N. The full InChI is InChI=1S/C37H39ClN2O4.C4H4O4/c1-28(32-13-8-14-33(27-32)36(41)31-11-6-3-7-12-31)37(42)44-26-25-43-24-23-39-19-21-40(22-20-39)35(29-9-4-2-5-10-29)30-15-17-34(38)18-16-30;5-3(6)1-2-4(7)8/h2-18,27-28,35H,19-26H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate?

(Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate has a molecular weight of 727.25 g/mol, XLogP of 6.35, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 20839490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).