1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C21H19F3O6 — CID 90363499

IUPAC1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(C(F)(F)F)c1)OCCO2
InChIInChI=1S/C21H19F3O6/c1-27-16-11-17-19(30-9-8-29-17)20(28-2)18(16)15(26)7-6-14(25)12-4-3-5-13(10-12)21(22,23)24/h3-5,10-11H,6-9H2,1-2H3
InChIKeyIEWIXSNGIFBTIW-UHFFFAOYSA-N
MW424.37 g/mol
LogP4.34
Rot. Bonds7

About 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 90363499) has the molecular formula C21H19F3O6 and a molecular weight of 424.37 g/mol. Its IUPAC name is 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID90363499
Molecular FormulaC21H19F3O6
Molecular Weight424.37 g/mol
Exact Mass424.11
IUPAC Name1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(C(F)(F)F)c1)OCCO2
InChIInChI=1S/C21H19F3O6/c1-27-16-11-17-19(30-9-8-29-17)20(28-2)18(16)15(26)7-6-14(25)12-4-3-5-13(10-12)21(22,23)24/h3-5,10-11H,6-9H2,1-2H3
InChIKeyIEWIXSNGIFBTIW-UHFFFAOYSA-N
XLogP4.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 90363499) is 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is COc1cc2c(c(OC)c1C(=O)CCC(=O)c1cccc(C(F)(F)F)c1)OCCO2.
What is the InChIKey of 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is IEWIXSNGIFBTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O6/c1-27-16-11-17-19(30-9-8-29-17)20(28-2)18(16)15(26)7-6-14(25)12-4-3-5-13(10-12)21(22,23)24/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 424.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 90363499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).