5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione

C23H12O6 — CID 147780935

IUPAC5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(-c4ccc5c(c4)C(=O)OC4OC54)cc3)ccc21
InChIInChI=1S/C23H12O6/c24-20-16-8-6-14(10-18(16)21(25)28-20)12-3-1-11(2-4-12)13-5-7-15-17(9-13)22(26)29-23-19(15)27-23/h1-10,19,23H
InChIKeyHHTUYGOMSBDNFZ-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.90
Rot. Bonds2

About 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione

5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione (PubChem CID 147780935) has the molecular formula C23H12O6 and a molecular weight of 384.34 g/mol. Its IUPAC name is 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione
PubChem CID147780935
Molecular FormulaC23H12O6
Molecular Weight384.34 g/mol
Exact Mass384.06
IUPAC Name5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(-c4ccc5c(c4)C(=O)OC4OC54)cc3)ccc21
InChIInChI=1S/C23H12O6/c24-20-16-8-6-14(10-18(16)21(25)28-20)12-3-1-11(2-4-12)13-5-7-15-17(9-13)22(26)29-23-19(15)27-23/h1-10,19,23H
InChIKeyHHTUYGOMSBDNFZ-UHFFFAOYSA-N
XLogP3.90
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
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-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 131738135
12-hydroxy-6,15-dioxatetracyclo[9.7.0.04,17.08,13]octadeca-1(18),2,4(17),8(13),9,11-hexaene-5,7,14,16-tetrone
CID 57145576
3-(2-hydroxyethyl)-6-phenyl-3H-2-benzofuran-1-one
CID 118936445
5-thiophen-2-yl-2-benzofuran-1,3-dione
CID 16768871
5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159596878
3-methyl-5-phenyl-3H-2-benzofuran-1-one
CID 156634923
3-(3-hydroxypropyl)-6-phenyl-3H-2-benzofuran-1-one
CID 118936108
5-(1,3-dioxo-2-benzofuran-5-yl)-4-(2-fluoroethyl)-2-benzofuran-1,3-dione
CID 171053529

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione (CID 147780935) is 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3ccc(-c4ccc5c(c4)C(=O)OC4OC54)cc3)ccc21.
What is the InChIKey of 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione?
The InChIKey is HHTUYGOMSBDNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12O6/c24-20-16-8-6-14(10-18(16)21(25)28-20)12-3-1-11(2-4-12)13-5-7-15-17(9-13)22(26)29-23-19(15)27-23/h1-10,19,23H.
What are the key properties of 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione?
5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione has a molecular weight of 384.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 147780935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).