1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one

C21H20F6O3 — CID 151393915

IUPAC1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
SMILESCOc1ccc(CCC(=O)CCc2ccc(OC)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C21H20F6O3/c1-29-18-9-5-13(11-16(18)20(22,23)24)3-7-15(28)8-4-14-6-10-19(30-2)17(12-14)21(25,26)27/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyOVARGQIGTURFFJ-UHFFFAOYSA-N
MW434.38 g/mol
LogP5.88
Rot. Bonds8

About 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one

1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 151393915) has the molecular formula C21H20F6O3 and a molecular weight of 434.38 g/mol. Its IUPAC name is 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
PubChem CID151393915
Molecular FormulaC21H20F6O3
Molecular Weight434.38 g/mol
Exact Mass434.13
IUPAC Name1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
SMILESCOc1ccc(CCC(=O)CCc2ccc(OC)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C21H20F6O3/c1-29-18-9-5-13(11-16(18)20(22,23)24)3-7-15(28)8-4-14-6-10-19(30-2)17(12-14)21(25,26)27/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyOVARGQIGTURFFJ-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315144
[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 22435440
3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
CID 175665772
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-2-ol
CID 117339948
N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide
CID 91062669
1-(3-fluoro-4-methoxyphenyl)pentan-3-one
CID 43175845
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
CID 157319709
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 28631937

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one (CID 151393915) is 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one is COc1ccc(CCC(=O)CCc2ccc(OC)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is OVARGQIGTURFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6O3/c1-29-18-9-5-13(11-16(18)20(22,23)24)3-7-15(28)8-4-14-6-10-19(30-2)17(12-14)21(25,26)27/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one?
1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 434.38 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 151393915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).