3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one

C14H13F3O4 — CID 165441746

IUPAC3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESCCOc1ccc2c(c1)C(=O)OC(C(C)=O)(C(F)(F)F)C2
InChIInChI=1S/C14H13F3O4/c1-3-20-10-5-4-9-7-13(8(2)18,14(15,16)17)21-12(19)11(9)6-10/h4-6H,3,7H2,1-2H3
InChIKeyIDYRAFYUMXBXBN-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.69
Rot. Bonds3

About 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one

3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one (PubChem CID 165441746) has the molecular formula C14H13F3O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one.

Molecular Properties

Compound Name3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one
PubChem CID165441746
Molecular FormulaC14H13F3O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESCCOc1ccc2c(c1)C(=O)OC(C(C)=O)(C(F)(F)F)C2
InChIInChI=1S/C14H13F3O4/c1-3-20-10-5-4-9-7-13(8(2)18,14(15,16)17)21-12(19)11(9)6-10/h4-6H,3,7H2,1-2H3
InChIKeyIDYRAFYUMXBXBN-UHFFFAOYSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one?
The IUPAC name of 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one (CID 165441746) is 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one.
What is the SMILES notation for 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one?
The canonical SMILES for 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one is CCOc1ccc2c(c1)C(=O)OC(C(C)=O)(C(F)(F)F)C2.
What is the InChIKey of 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one?
The InChIKey is IDYRAFYUMXBXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O4/c1-3-20-10-5-4-9-7-13(8(2)18,14(15,16)17)21-12(19)11(9)6-10/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one?
3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one has a molecular weight of 302.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-ethoxy-3-(trifluoromethyl)-4H-isochromen-1-one is sourced from PubChem (CID 165441746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).