5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

C41H41FO10 — CID 23534703

IUPAC5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCCCOOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C41H41FO10/c42-28-14-12-27(13-15-28)36(43)20-11-26-9-16-29(17-10-26)52-49-22-8-6-4-2-1-3-5-7-21-48-30-18-19-31-32(34-25-37(44)50-39(34)45)24-35-38(33(31)23-30)41(47)51-40(35)46/h9-20,23,32,34-35,38H,1-8,21-22,24-25H2/b20-11+
InChIKeyKFMDYEOZIYAPGQ-RGVLZGJSSA-N
MW712.77 g/mol
LogP7.59
Rot. Bonds18

About 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 23534703) has the molecular formula C41H41FO10 and a molecular weight of 712.77 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID23534703
Molecular FormulaC41H41FO10
Molecular Weight712.77 g/mol
Exact Mass712.27
IUPAC Name5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCCCOOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C41H41FO10/c42-28-14-12-27(13-15-28)36(43)20-11-26-9-16-29(17-10-26)52-49-22-8-6-4-2-1-3-5-7-21-48-30-18-19-31-32(34-25-37(44)50-39(34)45)24-35-38(33(31)23-30)41(47)51-40(35)46/h9-20,23,32,34-35,38H,1-8,21-22,24-25H2/b20-11+
InChIKeyKFMDYEOZIYAPGQ-RGVLZGJSSA-N
XLogP7.59
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.77
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 23534703) is 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCCCOOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is KFMDYEOZIYAPGQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C41H41FO10/c42-28-14-12-27(13-15-28)36(43)20-11-26-9-16-29(17-10-26)52-49-22-8-6-4-2-1-3-5-7-21-48-30-18-19-31-32(34-25-37(44)50-39(34)45)24-35-38(33(31)23-30)41(47)51-40(35)46/h9-20,23,32,34-35,38H,1-8,21-22,24-25H2/b20-11+.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 712.77 g/mol, XLogP of 7.59, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 23534703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).