1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one

C23H25F3O5 — CID 159398647

IUPAC1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one
SMILESCOc1ccc(C2OCCC(CC(=O)CCc3ccccc3)(C(F)(F)F)O2)c(OC)c1
InChIInChI=1S/C23H25F3O5/c1-28-18-10-11-19(20(14-18)29-2)21-30-13-12-22(31-21,23(24,25)26)15-17(27)9-8-16-6-4-3-5-7-16/h3-7,10-11,14,21H,8-9,12-13,15H2,1-2H3
InChIKeyLNBCGLBLYSASCR-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.03
Rot. Bonds8

About 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one

1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one (PubChem CID 159398647) has the molecular formula C23H25F3O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one
PubChem CID159398647
Molecular FormulaC23H25F3O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one
SMILESCOc1ccc(C2OCCC(CC(=O)CCc3ccccc3)(C(F)(F)F)O2)c(OC)c1
InChIInChI=1S/C23H25F3O5/c1-28-18-10-11-19(20(14-18)29-2)21-30-13-12-22(31-21,23(24,25)26)15-17(27)9-8-16-6-4-3-5-7-16/h3-7,10-11,14,21H,8-9,12-13,15H2,1-2H3
InChIKeyLNBCGLBLYSASCR-UHFFFAOYSA-N
XLogP5.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092138
2-phenylethyl 4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3100141
1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 3599962
1-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylpropan-1-one
CID 3768387
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
CID 112517732
3-[4-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenyl]propanoic acid
CID 169175415
N-[4-(1,3-dioxolan-2-yl)phenyl]-3-(3-methoxyphenyl)propanamide
CID 110732832
benzyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101054
1-[2-(2,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2-phenylethanone
CID 4567893
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
3-(3-methoxyphenyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]propanamide
CID 60569078
1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 167762493

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one (CID 159398647) is 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one is COc1ccc(C2OCCC(CC(=O)CCc3ccccc3)(C(F)(F)F)O2)c(OC)c1.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one?
The InChIKey is LNBCGLBLYSASCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O5/c1-28-18-10-11-19(20(14-18)29-2)21-30-13-12-22(31-21,23(24,25)26)15-17(27)9-8-16-6-4-3-5-7-16/h3-7,10-11,14,21H,8-9,12-13,15H2,1-2H3.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one?
1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one has a molecular weight of 438.44 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)-1,3-dioxan-4-yl]-4-phenylbutan-2-one is sourced from PubChem (CID 159398647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).