(Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine

C30H33ClN2O4 — CID 6436562

IUPAC(Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H29ClN2.C4H4O4/c1-21-7-13-25(14-8-21)29-19-17-28(18-20-29)16-15-26(22-5-3-2-4-6-22)23-9-11-24(27)12-10-23;5-3(6)1-2-4(7)8/h2-14,26H,15-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNVVRBHIOPUCQQU-BTJKTKAUSA-N
MW521.06 g/mol
LogP5.70
Rot. Bonds8

About (Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine

(Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine (PubChem CID 6436562) has the molecular formula C30H33ClN2O4 and a molecular weight of 521.06 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine
PubChem CID6436562
Molecular FormulaC30H33ClN2O4
Molecular Weight521.06 g/mol
Exact Mass520.21
IUPAC Name(Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H29ClN2.C4H4O4/c1-21-7-13-25(14-8-21)29-19-17-28(18-20-29)16-15-26(22-5-3-2-4-6-22)23-9-11-24(27)12-10-23;5-3(6)1-2-4(7)8/h2-14,26H,15-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNVVRBHIOPUCQQU-BTJKTKAUSA-N
XLogP5.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine (CID 6436562) is (Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(CCC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine?
The InChIKey is NVVRBHIOPUCQQU-BTJKTKAUSA-N. The full InChI is InChI=1S/C26H29ClN2.C4H4O4/c1-21-7-13-25(14-8-21)29-19-17-28(18-20-29)16-15-26(22-5-3-2-4-6-22)23-9-11-24(27)12-10-23;5-3(6)1-2-4(7)8/h2-14,26H,15-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine?
(Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine has a molecular weight of 521.06 g/mol, XLogP of 5.70, 8 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-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 6436562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).