6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione

C24H26N2O7 — CID 101454504

IUPAC6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2cc(/C=C/c3ccc4c(c3)OCCOCCOCCOCCO4)ccc12
InChIInChI=1S/C24H26N2O7/c27-23-19-5-3-17(15-20(19)24(28)26-25-23)1-2-18-4-6-21-22(16-18)33-14-12-31-10-8-29-7-9-30-11-13-32-21/h1-6,15-16H,7-14H2,(H,25,27)(H,26,28)/b2-1+
InChIKeyWNAJXYQPFBBJFJ-OWOJBTEDSA-N
MW454.48 g/mol
LogP2.21
Rot. Bonds2

About 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione

6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione (PubChem CID 101454504) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione
PubChem CID101454504
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione
SMILESO=c1[nH][nH]c(=O)c2cc(/C=C/c3ccc4c(c3)OCCOCCOCCOCCO4)ccc12
InChIInChI=1S/C24H26N2O7/c27-23-19-5-3-17(15-20(19)24(28)26-25-23)1-2-18-4-6-21-22(16-18)33-14-12-31-10-8-29-7-9-30-11-13-32-21/h1-6,15-16H,7-14H2,(H,25,27)(H,26,28)/b2-1+
InChIKeyWNAJXYQPFBBJFJ-OWOJBTEDSA-N
XLogP2.21
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione with MolForge

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Related Compounds

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4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one
CID 114589168
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazole
CID 12031246
10,10,14,14-tetramethyl-2,5,8,12,16,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-triene-22-carbaldehyde
CID 163529210
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione (CID 101454504) is 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione is O=c1[nH][nH]c(=O)c2cc(/C=C/c3ccc4c(c3)OCCOCCOCCOCCO4)ccc12.
What is the InChIKey of 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is WNAJXYQPFBBJFJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H26N2O7/c27-23-19-5-3-17(15-20(19)24(28)26-25-23)1-2-18-4-6-21-22(16-18)33-14-12-31-10-8-29-7-9-30-11-13-32-21/h1-6,15-16H,7-14H2,(H,25,27)(H,26,28)/b2-1+.
What are the key properties of 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione?
6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 454.48 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 101454504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).