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

C41H41FO9 — CID 23534699

IUPAC5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C41H41FO9/c42-28-14-12-27(13-15-28)36(43)20-11-26-9-16-29(17-10-26)48-21-7-5-3-1-2-4-6-8-22-49-30-18-19-31-32(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+
InChIKeyXIYGOOGWKPYOOS-RGVLZGJSSA-N
MW696.77 g/mol
LogP7.66
Rot. Bonds17

About 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]-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]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 23534699) has the molecular formula C41H41FO9 and a molecular weight of 696.77 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]-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]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID23534699
Molecular FormulaC41H41FO9
Molecular Weight696.77 g/mol
Exact Mass696.27
IUPAC Name5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C41H41FO9/c42-28-14-12-27(13-15-28)36(43)20-11-26-9-16-29(17-10-26)48-21-7-5-3-1-2-4-6-8-22-49-30-18-19-31-32(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+
InChIKeyXIYGOOGWKPYOOS-RGVLZGJSSA-N
XLogP7.66
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]-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]phenoxy]decoxy]-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]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 23534699) is 5-(2,5-dioxooxolan-3-yl)-8-[10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]-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]phenoxy]decoxy]-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]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCCCOc4ccc(/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]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is XIYGOOGWKPYOOS-RGVLZGJSSA-N. The full InChI is InChI=1S/C41H41FO9/c42-28-14-12-27(13-15-28)36(43)20-11-26-9-16-29(17-10-26)48-21-7-5-3-1-2-4-6-8-22-49-30-18-19-31-32(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]phenoxy]decoxy]-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]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 696.77 g/mol, XLogP of 7.66, 17 rotatable bonds, 0 hydrogen bond donors, and 9 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]phenoxy]decoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 23534699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).