5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione

C26H16O3 — CID 174655978

IUPAC5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3cccc4c5c(ccc34)-c3ccccc3CC5)ccc21
InChIInChI=1S/C26H16O3/c27-25-23-11-9-16(14-24(23)26(28)29-25)18-6-3-7-19-21(18)13-12-20-17-5-2-1-4-15(17)8-10-22(19)20/h1-7,9,11-14H,8,10H2
InChIKeyISZBWNJYOVKIBX-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.58
Rot. Bonds1

About 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione

5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione (PubChem CID 174655978) has the molecular formula C26H16O3 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione
PubChem CID174655978
Molecular FormulaC26H16O3
Molecular Weight376.41 g/mol
Exact Mass376.11
IUPAC Name5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3cccc4c5c(ccc34)-c3ccccc3CC5)ccc21
InChIInChI=1S/C26H16O3/c27-25-23-11-9-16(14-24(23)26(28)29-25)18-6-3-7-19-21(18)13-12-20-17-5-2-1-4-15(17)8-10-22(19)20/h1-7,9,11-14H,8,10H2
InChIKeyISZBWNJYOVKIBX-UHFFFAOYSA-N
XLogP5.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione with MolForge

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Related Compounds

2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159533939
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
2-benzofuran-1,3-dione;1-methylidene-3,4-dihydro-2H-chrysene
CID 174501562
2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
CID 174265222
2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione
CID 58300937
1-bromo-9,10-dihydrophenanthrene
CID 147917753
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
5-(1,3-dioxoinden-5-yl)-6-phenyl-2-benzofuran-1,3-dione
CID 143653406
2-phenanthren-1-ylfluoren-9-one
CID 90732038
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione (CID 174655978) is 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3cccc4c5c(ccc34)-c3ccccc3CC5)ccc21.
What is the InChIKey of 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione?
The InChIKey is ISZBWNJYOVKIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O3/c27-25-23-11-9-16(14-24(23)26(28)29-25)18-6-3-7-19-21(18)13-12-20-17-5-2-1-4-15(17)8-10-22(19)20/h1-7,9,11-14H,8,10H2.
What are the key properties of 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione?
5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione has a molecular weight of 376.41 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dihydrochrysen-1-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 174655978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).