1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone

C22H17F3O3 — CID 42638415

IUPAC1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(-c2ccccc2)c(OC)c1-c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O3/c1-27-18-13-12-17(14-6-4-3-5-7-14)20(28-2)19(18)15-8-10-16(11-9-15)21(26)22(23,24)25/h3-13H,1-2H3
InChIKeyYKFYXHYQSIYQED-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.78
Rot. Bonds5

About 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone

1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 42638415) has the molecular formula C22H17F3O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID42638415
Molecular FormulaC22H17F3O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(-c2ccccc2)c(OC)c1-c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H17F3O3/c1-27-18-13-12-17(14-6-4-3-5-7-14)20(28-2)19(18)15-8-10-16(11-9-15)21(26)22(23,24)25/h3-13H,1-2H3
InChIKeyYKFYXHYQSIYQED-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone (CID 42638415) is 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone is COc1ccc(-c2ccccc2)c(OC)c1-c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is YKFYXHYQSIYQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O3/c1-27-18-13-12-17(14-6-4-3-5-7-14)20(28-2)19(18)15-8-10-16(11-9-15)21(26)22(23,24)25/h3-13H,1-2H3.
What are the key properties of 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone?
1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 386.37 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethoxy-3-phenylphenyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 42638415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).