[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C20H13F7O6 — CID 58445703

IUPAC[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C2
InChIInChI=1S/C20H13F7O6/c1-5(2)16(28)31-13-6-3-7-14(13)32-17(29)19(7,4-6)18(30)33-15-11(23)9(21)8(20(25,26)27)10(22)12(15)24/h6-7,13-14H,1,3-4H2,2H3
InChIKeyWMICSILMSBGRKH-UHFFFAOYSA-N
MW482.30 g/mol
LogP3.61
Rot. Bonds4

About [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 58445703) has the molecular formula C20H13F7O6 and a molecular weight of 482.30 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID58445703
Molecular FormulaC20H13F7O6
Molecular Weight482.30 g/mol
Exact Mass482.06
IUPAC Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C2
InChIInChI=1S/C20H13F7O6/c1-5(2)16(28)31-13-6-3-7-14(13)32-17(29)19(7,4-6)18(30)33-15-11(23)9(21)8(20(25,26)27)10(22)12(15)24/h6-7,13-14H,1,3-4H2,2H3
InChIKeyWMICSILMSBGRKH-UHFFFAOYSA-N
XLogP3.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 58445703) is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C2.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is WMICSILMSBGRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F7O6/c1-5(2)16(28)31-13-6-3-7-14(13)32-17(29)19(7,4-6)18(30)33-15-11(23)9(21)8(20(25,26)27)10(22)12(15)24/h6-7,13-14H,1,3-4H2,2H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 482.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 58445703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).