4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one

C17H13F3O2 — CID 154720302

IUPAC4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESCC1c2ccccc2C(=O)OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F3O2/c1-11-13-9-5-6-10-14(13)15(21)22-16(11,17(18,19)20)12-7-3-2-4-8-12/h2-11H,1H3
InChIKeyYZCKHHMVOIIJIK-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.42
Rot. Bonds1

About 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one

4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one (PubChem CID 154720302) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one.

Molecular Properties

Compound Name4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
PubChem CID154720302
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
SMILESCC1c2ccccc2C(=O)OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H13F3O2/c1-11-13-9-5-6-10-14(13)15(21)22-16(11,17(18,19)20)12-7-3-2-4-8-12/h2-11H,1H3
InChIKeyYZCKHHMVOIIJIK-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-hexyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 102451290
3-hydroxy-3,4-dimethyl-4H-isochromen-1-one
CID 134855236
2,2-difluoro-3-methyl-3H-inden-1-one
CID 130383048
(3S)-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one
CID 134845951
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
(4S,5S)-4-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)oxolan-2-one
CID 102284704
(1S,3S)-1,3-dimethyl-2-phenyl-1,3-dihydroinden-2-ol
CID 10537911
(2R,3R)-3-hydroxy-2-methyl-2-phenyl-3H-inden-1-one
CID 156789508
3,3-bis(trifluoromethyl)-2-benzofuran-1-one
CID 15146487
3-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 12546977
3-hydroxy-3-phenyl-2-benzofuran-1-one
CID 12677389
2,5-dimethyl-2-phenyl-1,3-dioxolan-4-one
CID 14546285

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The IUPAC name of 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one (CID 154720302) is 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one.
What is the SMILES notation for 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The canonical SMILES for 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one is CC1c2ccccc2C(=O)OC1(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
The InChIKey is YZCKHHMVOIIJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2/c1-11-13-9-5-6-10-14(13)15(21)22-16(11,17(18,19)20)12-7-3-2-4-8-12/h2-11H,1H3.
What are the key properties of 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one?
4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one has a molecular weight of 306.28 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-3-(trifluoromethyl)-4H-isochromen-1-one is sourced from PubChem (CID 154720302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).