1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate

C26H36O3 — CID 144999530

IUPAC1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate
SMILESCC.CC(C(=O)c1ccccc1)c1ccccc1.CCc1ccc(C)cc1.O.O
InChIInChI=1S/C15H14O.C9H12.C2H6.2H2O/c1-12(13-8-4-2-5-9-13)15(16)14-10-6-3-7-11-14;1-3-9-6-4-8(2)5-7-9;1-2;;/h2-12H,1H3;4-7H,3H2,1-2H3;1-2H3;2*1H2
InChIKeyNJOFDKGSAHNMNF-UHFFFAOYSA-N
MW396.57 g/mol
LogP5.61
Rot. Bonds4

About 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate

1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate (PubChem CID 144999530) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate.

Molecular Properties

Compound Name1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate
PubChem CID144999530
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate
SMILESCC.CC(C(=O)c1ccccc1)c1ccccc1.CCc1ccc(C)cc1.O.O
InChIInChI=1S/C15H14O.C9H12.C2H6.2H2O/c1-12(13-8-4-2-5-9-13)15(16)14-10-6-3-7-11-14;1-3-9-6-4-8(2)5-7-9;1-2;;/h2-12H,1H3;4-7H,3H2,1-2H3;1-2H3;2*1H2
InChIKeyNJOFDKGSAHNMNF-UHFFFAOYSA-N
XLogP5.61
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
1-(3-methylphenyl)-2-phenylpropan-1-one
CID 13096072
(2R)-2-(4-iodophenyl)-1-phenylpropan-1-one
CID 135054881
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
2-chloro-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 101382183
1-(4-ethylphenyl)-2-[(4-methylphenyl)methylamino]propan-1-one
CID 82100240
bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588
4-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 102174990
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate?
The IUPAC name of 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate (CID 144999530) is 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate.
What is the SMILES notation for 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate?
The canonical SMILES for 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate is CC.CC(C(=O)c1ccccc1)c1ccccc1.CCc1ccc(C)cc1.O.O.
What is the InChIKey of 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate?
The InChIKey is NJOFDKGSAHNMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O.C9H12.C2H6.2H2O/c1-12(13-8-4-2-5-9-13)15(16)14-10-6-3-7-11-14;1-3-9-6-4-8(2)5-7-9;1-2;;/h2-12H,1H3;4-7H,3H2,1-2H3;1-2H3;2*1H2.
What are the key properties of 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate?
1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate has a molecular weight of 396.57 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate is sourced from PubChem (CID 144999530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).