(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine

C24H24F2N2O4 — CID 70457908

IUPAC(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine
SMILESCN1CCN(C2c3ccccc3C(F)=C(F)c3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H20F2N2.C4H4O4/c1-23-10-12-24(13-11-23)20-16-8-4-2-6-14(16)18(21)19(22)15-7-3-5-9-17(15)20;5-3(6)1-2-4(7)8/h2-9,20H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKKAVKKFZVXWQTQ-BTJKTKAUSA-N
MW442.46 g/mol
LogP3.81
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine

(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine (PubChem CID 70457908) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine
PubChem CID70457908
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine
SMILESCN1CCN(C2c3ccccc3C(F)=C(F)c3ccccc32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H20F2N2.C4H4O4/c1-23-10-12-24(13-11-23)20-16-8-4-2-6-14(16)18(21)19(22)15-7-3-5-9-17(15)20;5-3(6)1-2-4(7)8/h2-9,20H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKKAVKKFZVXWQTQ-BTJKTKAUSA-N
XLogP3.81
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine (CID 70457908) is (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine is CN1CCN(C2c3ccccc3C(F)=C(F)c3ccccc32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine?
The InChIKey is KKAVKKFZVXWQTQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H20F2N2.C4H4O4/c1-23-10-12-24(13-11-23)20-16-8-4-2-6-14(16)18(21)19(22)15-7-3-5-9-17(15)20;5-3(6)1-2-4(7)8/h2-9,20H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine?
(Z)-but-2-enedioic acid;1-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine has a molecular weight of 442.46 g/mol, XLogP of 3.81, 3 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-(9,10-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-4-methylpiperazine is sourced from PubChem (CID 70457908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).