5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione

C34H18O6 — CID 102372125

IUPAC5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(=O)OC7=O)cc5)cc4)cc3)ccc21
InChIInChI=1S/C34H18O6/c35-31-27-15-13-25(17-29(27)33(37)39-31)23-9-5-21(6-10-23)19-1-2-20(4-3-19)22-7-11-24(12-8-22)26-14-16-28-30(18-26)34(38)40-32(28)36/h1-18H
InChIKeyQWAKIWAZDCSTSD-UHFFFAOYSA-N
MW522.51 g/mol
LogP6.98
Rot. Bonds4

About 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione

5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione (PubChem CID 102372125) has the molecular formula C34H18O6 and a molecular weight of 522.51 g/mol. Its IUPAC name is 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
PubChem CID102372125
Molecular FormulaC34H18O6
Molecular Weight522.51 g/mol
Exact Mass522.11
IUPAC Name5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(=O)OC7=O)cc5)cc4)cc3)ccc21
InChIInChI=1S/C34H18O6/c35-31-27-15-13-25(17-29(27)33(37)39-31)23-9-5-21(6-10-23)19-1-2-20(4-3-19)22-7-11-24(12-8-22)26-14-16-28-30(18-26)34(38)40-32(28)36/h1-18H
InChIKeyQWAKIWAZDCSTSD-UHFFFAOYSA-N
XLogP6.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
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
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-(3-oxo-1a,7b-dihydrooxireno[2,3-c]isochromen-5-yl)phenyl]-2-benzofuran-1,3-dione
CID 147780935
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
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
5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 44717331
5-fluoro-2-benzofuran-1,3-dione
CID 159746884
5-(1,3-dioxo-2-benzofuran-5-yl)-2-formylbenzoic acid
CID 88871922
5-(4,5-dihydro-1,3-oxazol-2-yl)-2-benzofuran-1,3-dione
CID 174772569

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione (CID 102372125) is 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)C(=O)OC7=O)cc5)cc4)cc3)ccc21.
What is the InChIKey of 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione?
The InChIKey is QWAKIWAZDCSTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18O6/c35-31-27-15-13-25(17-29(27)33(37)39-31)23-9-5-21(6-10-23)19-1-2-20(4-3-19)22-7-11-24(12-8-22)26-14-16-28-30(18-26)34(38)40-32(28)36/h1-18H.
What are the key properties of 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione?
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione has a molecular weight of 522.51 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 102372125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).