1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C18H17F3O4 — CID 53415502

IUPAC1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESCOc1ccc(C(=O)CCc2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C18H17F3O4/c1-23-16-10-6-13(11-17(16)24-2)15(22)9-5-12-3-7-14(8-4-12)25-18(19,20)21/h3-4,6-8,10-11H,5,9H2,1-2H3
InChIKeyLXXJLAXJQMIUMG-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.42
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one

1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 53415502) has the molecular formula C18H17F3O4 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
PubChem CID53415502
Molecular FormulaC18H17F3O4
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
SMILESCOc1ccc(C(=O)CCc2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C18H17F3O4/c1-23-16-10-6-13(11-17(16)24-2)15(22)9-5-12-3-7-14(8-4-12)25-18(19,20)21/h3-4,6-8,10-11H,5,9H2,1-2H3
InChIKeyLXXJLAXJQMIUMG-UHFFFAOYSA-N
XLogP4.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368
1-(3-fluoro-4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 53415618
1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68768215
4-ethoxy-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24575944
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 49090041
3-(2,4-difluorophenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 53417201
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
N-[(3,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfinamide
CID 164862965
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 53415502) is 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one is COc1ccc(C(=O)CCc2ccc(OC(F)(F)F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
The InChIKey is LXXJLAXJQMIUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4/c1-23-16-10-6-13(11-17(16)24-2)15(22)9-5-12-3-7-14(8-4-12)25-18(19,20)21/h3-4,6-8,10-11H,5,9H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one?
1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 354.32 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 53415502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).