2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one

C22H14F3NO3 — CID 145204804

IUPAC2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one
SMILESO=C1C(c2ncccc2C(F)(F)F)=CCc2ccc3cc4c(cc3c21)OCCO4
InChIInChI=1S/C22H14F3NO3/c23-22(24,25)16-2-1-7-26-20(16)14-6-5-12-3-4-13-10-17-18(29-9-8-28-17)11-15(13)19(12)21(14)27/h1-4,6-7,10-11H,5,8-9H2
InChIKeyPAJDYEWWEVWFKG-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.85
Rot. Bonds1

About 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one

2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one (PubChem CID 145204804) has the molecular formula C22H14F3NO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one
PubChem CID145204804
Molecular FormulaC22H14F3NO3
Molecular Weight397.35 g/mol
Exact Mass397.09
IUPAC Name2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one
SMILESO=C1C(c2ncccc2C(F)(F)F)=CCc2ccc3cc4c(cc3c21)OCCO4
InChIInChI=1S/C22H14F3NO3/c23-22(24,25)16-2-1-7-26-20(16)14-6-5-12-3-4-13-10-17-18(29-9-8-28-17)11-15(13)19(12)21(14)27/h1-4,6-7,10-11H,5,8-9H2
InChIKeyPAJDYEWWEVWFKG-UHFFFAOYSA-N
XLogP4.85
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one?
The IUPAC name of 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one (CID 145204804) is 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one?
The canonical SMILES for 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one is O=C1C(c2ncccc2C(F)(F)F)=CCc2ccc3cc4c(cc3c21)OCCO4.
What is the InChIKey of 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one?
The InChIKey is PAJDYEWWEVWFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO3/c23-22(24,25)16-2-1-7-26-20(16)14-6-5-12-3-4-13-10-17-18(29-9-8-28-17)11-15(13)19(12)21(14)27/h1-4,6-7,10-11H,5,8-9H2.
What are the key properties of 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one?
2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one has a molecular weight of 397.35 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-2-pyridinyl]-9,10-dihydro-4H-naphtho[2,1-g][1,4]benzodioxin-1-one is sourced from PubChem (CID 145204804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).