(Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile

C24H24N2O5 — CID 20840042

IUPAC(Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile
SMILESCN(C)CCOC1c2ccccc2C=C(C#N)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H20N2O.C4H4O4/c1-22(2)11-12-23-20-18-9-4-3-7-15(18)13-16(14-21)17-8-5-6-10-19(17)20;5-3(6)1-2-4(7)8/h3-10,13,20H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQSAUVUAYABRSCB-BTJKTKAUSA-N
MW420.47 g/mol
LogP3.44
Rot. Bonds6

About (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile

(Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile (PubChem CID 20840042) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile
PubChem CID20840042
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name(Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile
SMILESCN(C)CCOC1c2ccccc2C=C(C#N)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H20N2O.C4H4O4/c1-22(2)11-12-23-20-18-9-4-3-7-15(18)13-16(14-21)17-8-5-6-10-19(17)20;5-3(6)1-2-4(7)8/h3-10,13,20H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQSAUVUAYABRSCB-BTJKTKAUSA-N
XLogP3.44
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile 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;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile?
The IUPAC name of (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile (CID 20840042) is (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile is CN(C)CCOC1c2ccccc2C=C(C#N)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile?
The InChIKey is QSAUVUAYABRSCB-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H20N2O.C4H4O4/c1-22(2)11-12-23-20-18-9-4-3-7-15(18)13-16(14-21)17-8-5-6-10-19(17)20;5-3(6)1-2-4(7)8/h3-10,13,20H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile?
(Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile has a molecular weight of 420.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[2-(dimethylamino)ethoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carbonitrile is sourced from PubChem (CID 20840042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).