(4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione

C22H20F3NO3 — CID 101245814

IUPAC(4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione
SMILESCc1c(/C(=C2/C(=O)OC(=O)C2=C2CCCCC2)C(F)(F)F)c2ccccc2n1C
InChIInChI=1S/C22H20F3NO3/c1-12-16(14-10-6-7-11-15(14)26(12)2)19(22(23,24)25)18-17(20(27)29-21(18)28)13-8-4-3-5-9-13/h6-7,10-11H,3-5,8-9H2,1-2H3/b19-18-
InChIKeyVGQOGAYZCAYXSS-HNENSFHCSA-N
MW403.40 g/mol
LogP5.15
Rot. Bonds1

About (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione

(4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione (PubChem CID 101245814) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione.

Molecular Properties

Compound Name(4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione
PubChem CID101245814
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name(4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione
SMILESCc1c(/C(=C2/C(=O)OC(=O)C2=C2CCCCC2)C(F)(F)F)c2ccccc2n1C
InChIInChI=1S/C22H20F3NO3/c1-12-16(14-10-6-7-11-15(14)26(12)2)19(22(23,24)25)18-17(20(27)29-21(18)28)13-8-4-3-5-9-13/h6-7,10-11H,3-5,8-9H2,1-2H3/b19-18-
InChIKeyVGQOGAYZCAYXSS-HNENSFHCSA-N
XLogP5.15
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-3-cyclopentylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione
CID 177431041
(3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 11405818
3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
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CID 15200727
1-(1,2-dimethylindol-3-yl)-2-pyrrolidin-1-ylethane-1,2-dione
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CID 83532039
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CID 82300062
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CID 82489066
3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione
CID 126480670
3-(cyclohexen-1-yl)-1,2-dimethylindole
CID 15619846
(1,2-dimethylindol-3-yl)-(1-methylindol-3-yl)methanone
CID 23544603
ethane;3-hydroxy-1,2-dimethylquinolin-4-one
CID 91289410

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione?
The IUPAC name of (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione (CID 101245814) is (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione.
What is the SMILES notation for (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione?
The canonical SMILES for (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione is Cc1c(/C(=C2/C(=O)OC(=O)C2=C2CCCCC2)C(F)(F)F)c2ccccc2n1C.
What is the InChIKey of (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione?
The InChIKey is VGQOGAYZCAYXSS-HNENSFHCSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-12-16(14-10-6-7-11-15(14)26(12)2)19(22(23,24)25)18-17(20(27)29-21(18)28)13-8-4-3-5-9-13/h6-7,10-11H,3-5,8-9H2,1-2H3/b19-18-.
What are the key properties of (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione?
(4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione has a molecular weight of 403.40 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-cyclohexylidene-4-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]oxolane-2,5-dione is sourced from PubChem (CID 101245814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).