(Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine

C22H24Cl2N2O4 — CID 15945572

IUPAC(Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2cccc(Cl)c2)c2ccccc2Cl)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20Cl2N2.C4H4O4/c1-21-9-11-22(12-10-21)18(14-5-4-6-15(19)13-14)16-7-2-3-8-17(16)20;5-3(6)1-2-4(7)8/h2-8,13,18H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAGVLPHSULNSOQO-BTJKTKAUSA-N
MW451.35 g/mol
LogP4.04
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine

(Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine (PubChem CID 15945572) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine
PubChem CID15945572
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Name(Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2cccc(Cl)c2)c2ccccc2Cl)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H20Cl2N2.C4H4O4/c1-21-9-11-22(12-10-21)18(14-5-4-6-15(19)13-14)16-7-2-3-8-17(16)20;5-3(6)1-2-4(7)8/h2-8,13,18H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAGVLPHSULNSOQO-BTJKTKAUSA-N
XLogP4.04
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine (CID 15945572) is (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine is CN1CCN(C(c2cccc(Cl)c2)c2ccccc2Cl)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine?
The InChIKey is AGVLPHSULNSOQO-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H20Cl2N2.C4H4O4/c1-21-9-11-22(12-10-21)18(14-5-4-6-15(19)13-14)16-7-2-3-8-17(16)20;5-3(6)1-2-4(7)8/h2-8,13,18H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine has a molecular weight of 451.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 15945572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).