3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene

C25H21F3O4 — CID 102369607

IUPAC3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
SMILESCOc1cc(OC)c(C2OC(c3ccccc3C(F)(F)F)=Cc3ccccc32)c(OC)c1
InChIInChI=1S/C25H21F3O4/c1-29-16-13-21(30-2)23(22(14-16)31-3)24-17-9-5-4-8-15(17)12-20(32-24)18-10-6-7-11-19(18)25(26,27)28/h4-14,24H,1-3H3
InChIKeyVKAVAJAUHBDHGP-UHFFFAOYSA-N
MW442.43 g/mol
LogP6.35
Rot. Bonds5

About 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene

3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene (PubChem CID 102369607) has the molecular formula C25H21F3O4 and a molecular weight of 442.43 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
PubChem CID102369607
Molecular FormulaC25H21F3O4
Molecular Weight442.43 g/mol
Exact Mass442.14
IUPAC Name3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
SMILESCOc1cc(OC)c(C2OC(c3ccccc3C(F)(F)F)=Cc3ccccc32)c(OC)c1
InChIInChI=1S/C25H21F3O4/c1-29-16-13-21(30-2)23(22(14-16)31-3)24-17-9-5-4-8-15(17)12-20(32-24)18-10-6-7-11-19(18)25(26,27)28/h4-14,24H,1-3H3
InChIKeyVKAVAJAUHBDHGP-UHFFFAOYSA-N
XLogP6.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-1-(2,4,6-trimethoxyphenyl)-1H-isochromene
CID 102369605
1,3,6,8-tetramethoxy-9-[2-(trifluoromethyl)phenyl]thioxanthen-10-ium
CID 164686364
4-methoxy-2,6-bis[2-(trifluoromethyl)phenyl]pyridine
CID 134618215
3-methoxy-5-[2-(trifluoromethyl)phenyl]pyridine
CID 134627152
4-methoxy-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyridine
CID 134628438
3-(3-bromo-2,5-dimethoxyphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937764
3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
CID 59921138
3-(2,5-dimethoxy-3-methylphenyl)-4-methoxy-3H-2-benzofuran-1-one
CID 134937765
4-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10318227
3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
CID 2865367
N-(2,4-dimethoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 26979627
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene (CID 102369607) is 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene is COc1cc(OC)c(C2OC(c3ccccc3C(F)(F)F)=Cc3ccccc32)c(OC)c1.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene?
The InChIKey is VKAVAJAUHBDHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O4/c1-29-16-13-21(30-2)23(22(14-16)31-3)24-17-9-5-4-8-15(17)12-20(32-24)18-10-6-7-11-19(18)25(26,27)28/h4-14,24H,1-3H3.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene?
3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene has a molecular weight of 442.43 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethoxyphenyl)-1H-isochromene is sourced from PubChem (CID 102369607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).