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

C24H25NO6 — CID 6445337

IUPAC(E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate
SMILESCN(C)CCOC(=O)C1=Cc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H21NO2.C4H4O4/c1-21(2)11-12-23-20(22)19-14-16-8-4-3-7-15(16)13-17-9-5-6-10-18(17)19;5-3(6)1-2-4(7)8/h3-10,14H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUNUKDQAZTDKTEN-WLHGVMLRSA-N
MW423.47 g/mol
LogP2.95
Rot. Bonds6

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

(E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate (PubChem CID 6445337) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate
PubChem CID6445337
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name(E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate
SMILESCN(C)CCOC(=O)C1=Cc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H21NO2.C4H4O4/c1-21(2)11-12-23-20(22)19-14-16-8-4-3-7-15(16)13-17-9-5-6-10-18(17)19;5-3(6)1-2-4(7)8/h3-10,14H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUNUKDQAZTDKTEN-WLHGVMLRSA-N
XLogP2.95
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.95
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate (CID 6445337) is (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate is CN(C)CCOC(=O)C1=Cc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate?
The InChIKey is UNUKDQAZTDKTEN-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H21NO2.C4H4O4/c1-21(2)11-12-23-20(22)19-14-16-8-4-3-7-15(16)13-17-9-5-6-10-18(17)19;5-3(6)1-2-4(7)8/h3-10,14H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate?
(E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(dimethylamino)ethyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-9-carboxylate is sourced from PubChem (CID 6445337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).