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

C22H10O8 — CID 14549436

IUPAC5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc(Oc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21
InChIInChI=1S/C22H10O8/c23-19-15-7-5-13(9-17(15)21(25)29-19)27-11-1-2-12(4-3-11)28-14-6-8-16-18(10-14)22(26)30-20(16)24/h1-10H
InChIKeyBBTGUNMUUYNPLH-UHFFFAOYSA-N
MW402.31 g/mol
LogP3.89
Rot. Bonds4

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

5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 14549436) has the molecular formula C22H10O8 and a molecular weight of 402.31 g/mol. Its IUPAC name is 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione
PubChem CID14549436
Molecular FormulaC22H10O8
Molecular Weight402.31 g/mol
Exact Mass402.04
IUPAC Name5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc(Oc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21
InChIInChI=1S/C22H10O8/c23-19-15-7-5-13(9-17(15)21(25)29-19)27-11-1-2-12(4-3-11)28-14-6-8-16-18(10-14)22(26)30-20(16)24/h1-10H
InChIKeyBBTGUNMUUYNPLH-UHFFFAOYSA-N
XLogP3.89
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione (CID 14549436) is 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(Oc3ccc(Oc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.
What is the InChIKey of 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione?
The InChIKey is BBTGUNMUUYNPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10O8/c23-19-15-7-5-13(9-17(15)21(25)29-19)27-11-1-2-12(4-3-11)28-14-6-8-16-18(10-14)22(26)30-20(16)24/h1-10H.
What are the key properties of 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione?
5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 402.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 14549436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).