1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one

C50H52O3 — CID 54238371

IUPAC1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one
SMILESCC(CC(=O)c1ccccc1)Cc1ccccc1.CC(Cc1ccccc1)C(=O)c1ccccc1.CCc1ccc(C(=O)CCc2ccccc2)cc1
InChIInChI=1S/2C17H18O.C16H16O/c1-14(12-15-8-4-2-5-9-15)13-17(18)16-10-6-3-7-11-16;1-2-14-8-11-16(12-9-14)17(18)13-10-15-6-4-3-5-7-15;1-13(12-14-8-4-2-5-9-14)16(17)15-10-6-3-7-11-15/h2-11,14H,12-13H2,1H3;3-9,11-12H,2,10,13H2,1H3;2-11,13H,12H2,1H3
InChIKeyQOEYQVOQNNYORS-UHFFFAOYSA-N
MW700.96 g/mol
LogP11.95
Rot. Bonds14

About 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one

1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one (PubChem CID 54238371) has the molecular formula C50H52O3 and a molecular weight of 700.96 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one
PubChem CID54238371
Molecular FormulaC50H52O3
Molecular Weight700.96 g/mol
Exact Mass700.39
IUPAC Name1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one
SMILESCC(CC(=O)c1ccccc1)Cc1ccccc1.CC(Cc1ccccc1)C(=O)c1ccccc1.CCc1ccc(C(=O)CCc2ccccc2)cc1
InChIInChI=1S/2C17H18O.C16H16O/c1-14(12-15-8-4-2-5-9-15)13-17(18)16-10-6-3-7-11-16;1-2-14-8-11-16(12-9-14)17(18)13-10-15-6-4-3-5-7-15;1-13(12-14-8-4-2-5-9-14)16(17)15-10-6-3-7-11-15/h2-11,14H,12-13H2,1H3;3-9,11-12H,2,10,13H2,1H3;2-11,13H,12H2,1H3
InChIKeyQOEYQVOQNNYORS-UHFFFAOYSA-N
XLogP11.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.96
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one (CID 54238371) is 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one is CC(CC(=O)c1ccccc1)Cc1ccccc1.CC(Cc1ccccc1)C(=O)c1ccccc1.CCc1ccc(C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one?
The InChIKey is QOEYQVOQNNYORS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18O.C16H16O/c1-14(12-15-8-4-2-5-9-15)13-17(18)16-10-6-3-7-11-16;1-2-14-8-11-16(12-9-14)17(18)13-10-15-6-4-3-5-7-15;1-13(12-14-8-4-2-5-9-14)16(17)15-10-6-3-7-11-15/h2-11,14H,12-13H2,1H3;3-9,11-12H,2,10,13H2,1H3;2-11,13H,12H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one?
1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one has a molecular weight of 700.96 g/mol, XLogP of 11.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-phenylpropan-1-one;3-methyl-1,4-diphenylbutan-1-one;2-methyl-1,3-diphenylpropan-1-one is sourced from PubChem (CID 54238371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).