8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one

C21H15F3O3 — CID 118706983

IUPAC8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one
SMILESCC1(C)C=Cc2c(ccc3c(=O)c(-c4cccc(C(F)(F)F)c4)coc23)O1
InChIInChI=1S/C21H15F3O3/c1-20(2)9-8-14-17(27-20)7-6-15-18(25)16(11-26-19(14)15)12-4-3-5-13(10-12)21(22,23)24/h3-11H,1-2H3
InChIKeyNBVMUYLKRZWXAB-UHFFFAOYSA-N
MW372.34 g/mol
LogP5.66
Rot. Bonds1

About 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one

8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one (PubChem CID 118706983) has the molecular formula C21H15F3O3 and a molecular weight of 372.34 g/mol. Its IUPAC name is 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one.

Molecular Properties

Compound Name8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one
PubChem CID118706983
Molecular FormulaC21H15F3O3
Molecular Weight372.34 g/mol
Exact Mass372.10
IUPAC Name8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one
SMILESCC1(C)C=Cc2c(ccc3c(=O)c(-c4cccc(C(F)(F)F)c4)coc23)O1
InChIInChI=1S/C21H15F3O3/c1-20(2)9-8-14-17(27-20)7-6-15-18(25)16(11-26-19(14)15)12-4-3-5-13(10-12)21(22,23)24/h3-11H,1-2H3
InChIKeyNBVMUYLKRZWXAB-UHFFFAOYSA-N
XLogP5.66
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.34
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8,8-dimethyl-4-propan-2-ylpyrano[2,3-f]chromen-2-one
CID 10825913
1-methyl-3-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 12879322
3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
CID 162837479
6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 164979268
2-ethyl-8,8-dimethylpyrano[2,3-f]chromen-4-one
CID 11357304
4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 118538243
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
2,2,8,8-tetramethyl-6-[3-(trifluoromethyl)phenyl]-6,7-dihydropyrano[3,2-g]chromene
CID 12071760
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
N-[[3-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-2-amine
CID 106887042
3-(4-methylphenyl)-7-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 42607186
5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 147617645

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one?
The IUPAC name of 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one (CID 118706983) is 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one.
What is the SMILES notation for 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one?
The canonical SMILES for 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one is CC1(C)C=Cc2c(ccc3c(=O)c(-c4cccc(C(F)(F)F)c4)coc23)O1.
What is the InChIKey of 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one?
The InChIKey is NBVMUYLKRZWXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O3/c1-20(2)9-8-14-17(27-20)7-6-15-18(25)16(11-26-19(14)15)12-4-3-5-13(10-12)21(22,23)24/h3-11H,1-2H3.
What are the key properties of 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one?
8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one has a molecular weight of 372.34 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrano[2,3-f]chromen-4-one is sourced from PubChem (CID 118706983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).