4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione

C22H14O8 — CID 156533067

IUPAC4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C(Oc3cccc(OC4=CC=CC5C(=O)OC(=O)C45)c3)=CC=CC12
InChIInChI=1S/C22H14O8/c23-19-13-6-2-8-15(17(13)21(25)29-19)27-11-4-1-5-12(10-11)28-16-9-3-7-14-18(16)22(26)30-20(14)24/h1-10,13-14,17-18H
InChIKeyWLRBHZMJJUAOAX-UHFFFAOYSA-N
MW406.35 g/mol
LogP1.98
Rot. Bonds4

About 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione

4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione (PubChem CID 156533067) has the molecular formula C22H14O8 and a molecular weight of 406.35 g/mol. Its IUPAC name is 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione
PubChem CID156533067
Molecular FormulaC22H14O8
Molecular Weight406.35 g/mol
Exact Mass406.07
IUPAC Name4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C(Oc3cccc(OC4=CC=CC5C(=O)OC(=O)C45)c3)=CC=CC12
InChIInChI=1S/C22H14O8/c23-19-13-6-2-8-15(17(13)21(25)29-19)27-11-4-1-5-12(10-11)28-16-9-3-7-14-18(16)22(26)30-20(14)24/h1-10,13-14,17-18H
InChIKeyWLRBHZMJJUAOAX-UHFFFAOYSA-N
XLogP1.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 51.98
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 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione (CID 156533067) is 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2C(Oc3cccc(OC4=CC=CC5C(=O)OC(=O)C45)c3)=CC=CC12.
What is the InChIKey of 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione?
The InChIKey is WLRBHZMJJUAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O8/c23-19-13-6-2-8-15(17(13)21(25)29-19)27-11-4-1-5-12(10-11)28-16-9-3-7-14-18(16)22(26)30-20(14)24/h1-10,13-14,17-18H.
What are the key properties of 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione?
4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione has a molecular weight of 406.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,3-dioxo-3a,7a-dihydro-2-benzofuran-4-yl)oxy]phenoxy]-3a,7a-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 156533067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).