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

C41H39FO11 — CID 23534704

IUPAC[5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OC(=O)CCCCCCCCCOOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C41H39FO11/c42-27-14-12-26(13-15-27)35(43)20-11-25-9-16-28(17-10-25)53-49-21-7-5-3-1-2-4-6-8-36(44)50-29-18-19-30-31(33-24-37(45)51-39(33)46)23-34-38(32(30)22-29)41(48)52-40(34)47/h9-20,22,31,33-34,38H,1-8,21,23-24H2/b20-11+
InChIKeyJKVFAXVEIXLXBZ-RGVLZGJSSA-N
MW726.75 g/mol
LogP7.12
Rot. Bonds17

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

[5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate (PubChem CID 23534704) has the molecular formula C41H39FO11 and a molecular weight of 726.75 g/mol. Its IUPAC name is [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate.

Molecular Properties

Compound Name[5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate
PubChem CID23534704
Molecular FormulaC41H39FO11
Molecular Weight726.75 g/mol
Exact Mass726.25
IUPAC Name[5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OC(=O)CCCCCCCCCOOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C41H39FO11/c42-27-14-12-26(13-15-27)35(43)20-11-25-9-16-28(17-10-25)53-49-21-7-5-3-1-2-4-6-8-36(44)50-29-18-19-30-31(33-24-37(45)51-39(33)46)23-34-38(32(30)22-29)41(48)52-40(34)47/h9-20,22,31,33-34,38H,1-8,21,23-24H2/b20-11+
InChIKeyJKVFAXVEIXLXBZ-RGVLZGJSSA-N
XLogP7.12
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate?
The IUPAC name of [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate (CID 23534704) is [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate.
What is the SMILES notation for [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate?
The canonical SMILES for [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OC(=O)CCCCCCCCCOOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1.
What is the InChIKey of [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate?
The InChIKey is JKVFAXVEIXLXBZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C41H39FO11/c42-27-14-12-26(13-15-27)35(43)20-11-25-9-16-28(17-10-25)53-49-21-7-5-3-1-2-4-6-8-36(44)50-29-18-19-30-31(33-24-37(45)51-39(33)46)23-34-38(32(30)22-29)41(48)52-40(34)47/h9-20,22,31,33-34,38H,1-8,21,23-24H2/b20-11+.
What are the key properties of [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate?
[5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate has a molecular weight of 726.75 g/mol, XLogP of 7.12, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dioxooxolan-3-yl)-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-8-yl] 10-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]peroxydecanoate is sourced from PubChem (CID 23534704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).