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

C39H37FO9 — CID 23534700

IUPAC5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C39H37FO9/c40-26-12-10-25(11-13-26)34(41)18-9-24-7-14-27(15-8-24)46-19-5-3-1-2-4-6-20-47-28-16-17-29-30(32-23-35(42)48-37(32)43)22-33-36(31(29)21-28)39(45)49-38(33)44/h7-18,21,30,32-33,36H,1-6,19-20,22-23H2/b18-9+
InChIKeyXOHSPVJPDGQETQ-GIJQJNRQSA-N
MW668.71 g/mol
LogP6.88
Rot. Bonds15

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

5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 23534700) has the molecular formula C39H37FO9 and a molecular weight of 668.71 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID23534700
Molecular FormulaC39H37FO9
Molecular Weight668.71 g/mol
Exact Mass668.24
IUPAC Name5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C39H37FO9/c40-26-12-10-25(11-13-26)34(41)18-9-24-7-14-27(15-8-24)46-19-5-3-1-2-4-6-20-47-28-16-17-29-30(32-23-35(42)48-37(32)43)22-33-36(31(29)21-28)39(45)49-38(33)44/h7-18,21,30,32-33,36H,1-6,19-20,22-23H2/b18-9+
InChIKeyXOHSPVJPDGQETQ-GIJQJNRQSA-N
XLogP6.88
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.71
LogP ≤ 56.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 23534700) is 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is XOHSPVJPDGQETQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C39H37FO9/c40-26-12-10-25(11-13-26)34(41)18-9-24-7-14-27(15-8-24)46-19-5-3-1-2-4-6-20-47-28-16-17-29-30(32-23-35(42)48-37(32)43)22-33-36(31(29)21-28)39(45)49-38(33)44/h7-18,21,30,32-33,36H,1-6,19-20,22-23H2/b18-9+.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-8-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 668.71 g/mol, XLogP of 6.88, 15 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-[8-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]octoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 23534700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).