(E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine

C26H32N2O4 — CID 6446165

IUPAC(E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1
InChIInChI=1S/C22H28N2.C4H4O4/c1-3-7-20-12-11-19(17-21(20)8-4-1)18-23-13-15-24(16-14-23)22-9-5-2-6-10-22;5-3(6)1-2-4(7)8/h2,5-6,9-12,17H,1,3-4,7-8,13-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCXXDSYNNAXRPQA-WLHGVMLRSA-N
MW436.55 g/mol
LogP3.99
Rot. Bonds5

About (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine

(E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (PubChem CID 6446165) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
PubChem CID6446165
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1
InChIInChI=1S/C22H28N2.C4H4O4/c1-3-7-20-12-11-19(17-21(20)8-4-1)18-23-13-15-24(16-14-23)22-9-5-2-6-10-22;5-3(6)1-2-4(7)8/h2,5-6,9-12,17H,1,3-4,7-8,13-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCXXDSYNNAXRPQA-WLHGVMLRSA-N
XLogP3.99
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.99
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 (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (CID 6446165) is (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The InChIKey is CXXDSYNNAXRPQA-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H28N2.C4H4O4/c1-3-7-20-12-11-19(17-21(20)8-4-1)18-23-13-15-24(16-14-23)22-9-5-2-6-10-22;5-3(6)1-2-4(7)8/h2,5-6,9-12,17H,1,3-4,7-8,13-16,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
(E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine has a molecular weight of 436.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-phenyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is sourced from PubChem (CID 6446165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).