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

C47H24O14 — CID 90748898

IUPAC4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(C)(c1ccc2c(c1Oc1ccc(-c3cccc4c3C(=O)OC4=O)cc1)C(=O)OC2=O)c1ccc2c(c1Oc1ccc(-c3cccc4c3C(=O)OC4=O)cc1)C(=O)OC2=O
InChIInChI=1S/C47H24O14/c1-47(2,31-19-17-29-35(45(54)60-41(29)50)37(31)56-23-13-9-21(10-14-23)25-5-3-7-27-33(25)43(52)58-39(27)48)32-20-18-30-36(46(55)61-42(30)51)38(32)57-24-15-11-22(12-16-24)26-6-4-8-28-34(26)44(53)59-40(28)49/h3-20H,1-2H3
InChIKeyZVOKPJZFBBIXAS-UHFFFAOYSA-N
MW812.70 g/mol
LogP8.17
Rot. Bonds8

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

4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 90748898) has the molecular formula C47H24O14 and a molecular weight of 812.70 g/mol. Its IUPAC name is 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione
PubChem CID90748898
Molecular FormulaC47H24O14
Molecular Weight812.70 g/mol
Exact Mass812.12
IUPAC Name4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(C)(c1ccc2c(c1Oc1ccc(-c3cccc4c3C(=O)OC4=O)cc1)C(=O)OC2=O)c1ccc2c(c1Oc1ccc(-c3cccc4c3C(=O)OC4=O)cc1)C(=O)OC2=O
InChIInChI=1S/C47H24O14/c1-47(2,31-19-17-29-35(45(54)60-41(29)50)37(31)56-23-13-9-21(10-14-23)25-5-3-7-27-33(25)43(52)58-39(27)48)32-20-18-30-36(46(55)61-42(30)51)38(32)57-24-15-11-22(12-16-24)26-6-4-8-28-34(26)44(53)59-40(28)49/h3-20H,1-2H3
InChIKeyZVOKPJZFBBIXAS-UHFFFAOYSA-N
XLogP8.17
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.70
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione (CID 90748898) is 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione is CC(C)(c1ccc2c(c1Oc1ccc(-c3cccc4c3C(=O)OC4=O)cc1)C(=O)OC2=O)c1ccc2c(c1Oc1ccc(-c3cccc4c3C(=O)OC4=O)cc1)C(=O)OC2=O.
What is the InChIKey of 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is ZVOKPJZFBBIXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H24O14/c1-47(2,31-19-17-29-35(45(54)60-41(29)50)37(31)56-23-13-9-21(10-14-23)25-5-3-7-27-33(25)43(52)58-39(27)48)32-20-18-30-36(46(55)61-42(30)51)38(32)57-24-15-11-22(12-16-24)26-6-4-8-28-34(26)44(53)59-40(28)49/h3-20H,1-2H3.
What are the key properties of 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione?
4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 812.70 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 90748898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).