(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate

C19H9F3O4 — CID 72737242

IUPAC(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H9F3O4/c20-19(21,22)11-4-1-3-10(9-11)17(23)25-14-7-8-15-16-12(14)5-2-6-13(16)18(24)26-15/h1-9H
InChIKeyGYORDKXQWOSWJZ-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.61
Rot. Bonds2

About (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate

(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate (PubChem CID 72737242) has the molecular formula C19H9F3O4 and a molecular weight of 358.27 g/mol. Its IUPAC name is (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate
PubChem CID72737242
Molecular FormulaC19H9F3O4
Molecular Weight358.27 g/mol
Exact Mass358.05
IUPAC Name(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H9F3O4/c20-19(21,22)11-4-1-3-10(9-11)17(23)25-14-7-8-15-16-12(14)5-2-6-13(16)18(24)26-15/h1-9H
InChIKeyGYORDKXQWOSWJZ-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate (CID 72737242) is (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate is O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate?
The InChIKey is GYORDKXQWOSWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3O4/c20-19(21,22)11-4-1-3-10(9-11)17(23)25-14-7-8-15-16-12(14)5-2-6-13(16)18(24)26-15/h1-9H.
What are the key properties of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate?
(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate has a molecular weight of 358.27 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 72737242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).