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

C26H31ClN2O4 — CID 6446172

IUPAC(E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESClc1cccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27ClN2.C4H4O4/c23-21-7-4-8-22(16-21)25-13-11-24(12-14-25)17-18-9-10-19-5-2-1-3-6-20(19)15-18;5-3(6)1-2-4(7)8/h4,7-10,15-16H,1-3,5-6,11-14,17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIRFXCYKNTASAAL-WLHGVMLRSA-N
MW471.00 g/mol
LogP4.64
Rot. Bonds5

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

(E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (PubChem CID 6446172) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
PubChem CID6446172
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name(E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESClc1cccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27ClN2.C4H4O4/c23-21-7-4-8-22(16-21)25-13-11-24(12-14-25)17-18-9-10-19-5-2-1-3-6-20(19)15-18;5-3(6)1-2-4(7)8/h4,7-10,15-16H,1-3,5-6,11-14,17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIRFXCYKNTASAAL-WLHGVMLRSA-N
XLogP4.64
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.64
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-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (CID 6446172) is (E)-but-2-enedioic acid;1-(3-chlorophenyl)-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-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is Clc1cccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The InChIKey is IRFXCYKNTASAAL-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H27ClN2.C4H4O4/c23-21-7-4-8-22(16-21)25-13-11-24(12-14-25)17-18-9-10-19-5-2-1-3-6-20(19)15-18;5-3(6)1-2-4(7)8/h4,7-10,15-16H,1-3,5-6,11-14,17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
(E)-but-2-enedioic acid;1-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine has a molecular weight of 471.00 g/mol, XLogP of 4.64, 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-(3-chlorophenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is sourced from PubChem (CID 6446172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).