5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

C37H33FO9 — CID 23534701

IUPAC5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C37H33FO9/c38-24-10-8-23(9-11-24)32(39)16-7-22-5-12-25(13-6-22)44-17-3-1-2-4-18-45-26-14-15-27-28(30-21-33(40)46-35(30)41)20-31-34(29(27)19-26)37(43)47-36(31)42/h5-16,19,28,30-31,34H,1-4,17-18,20-21H2/b16-7+
InChIKeyRHLGAJBNSCOJRQ-FRKPEAEDSA-N
MW640.66 g/mol
LogP6.10
Rot. Bonds13

About 5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 23534701) has the molecular formula C37H33FO9 and a molecular weight of 640.66 g/mol. Its IUPAC name is 5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID23534701
Molecular FormulaC37H33FO9
Molecular Weight640.66 g/mol
Exact Mass640.21
IUPAC Name5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESO=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1
InChIInChI=1S/C37H33FO9/c38-24-10-8-23(9-11-24)32(39)16-7-22-5-12-25(13-6-22)44-17-3-1-2-4-18-45-26-14-15-27-28(30-21-33(40)46-35(30)41)20-31-34(29(27)19-26)37(43)47-36(31)42/h5-16,19,28,30-31,34H,1-4,17-18,20-21H2/b16-7+
InChIKeyRHLGAJBNSCOJRQ-FRKPEAEDSA-N
XLogP6.10
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 56.10
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-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 23534701) is 5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is O=C1CC(C2CC3C(=O)OC(=O)C3c3cc(OCCCCCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)ccc32)C(=O)O1.
What is the InChIKey of 5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is RHLGAJBNSCOJRQ-FRKPEAEDSA-N. The full InChI is InChI=1S/C37H33FO9/c38-24-10-8-23(9-11-24)32(39)16-7-22-5-12-25(13-6-22)44-17-3-1-2-4-18-45-26-14-15-27-28(30-21-33(40)46-35(30)41)20-31-34(29(27)19-26)37(43)47-36(31)42/h5-16,19,28,30-31,34H,1-4,17-18,20-21H2/b16-7+.
What are the key properties of 5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
5-(2,5-dioxooxolan-3-yl)-8-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 640.66 g/mol, XLogP of 6.10, 13 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-[6-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]hexoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 23534701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).