1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol

C26H28O5 — CID 174766499

IUPAC1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol
SMILESCC(C)(O)CC(O)C(O)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C12H18O3/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-12(2,15)8-10(13)11(14)9-6-4-3-5-7-9/h1-10H;3-7,10-11,13-15H,8H2,1-2H3
InChIKeyGPEWWQLVCFYYIR-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.99
Rot. Bonds7

About 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol

1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol (PubChem CID 174766499) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol
PubChem CID174766499
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol
SMILESCC(C)(O)CC(O)C(O)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C12H18O3/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-12(2,15)8-10(13)11(14)9-6-4-3-5-7-9/h1-10H;3-7,10-11,13-15H,8H2,1-2H3
InChIKeyGPEWWQLVCFYYIR-UHFFFAOYSA-N
XLogP3.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-methyl-4-phenylpentan-2-ol
CID 129361688
4-chloro-2-methyl-4-phenylbutan-2-ol
CID 174946431
benzoic acid;2,5-dimethylhexane-2,5-diol;2-oxo-2-phenylacetic acid
CID 90417845
[(3S,4S)-3,4-dihydroxy-4-phenylbutyl] 2,2-dimethylpropanoate
CID 118379236
benzoic acid;2-methylhept-6-ene-2,4-diol
CID 66896154
3-hydroxy-3-methyl-1-phenylbutane-1,2-dione
CID 125490903
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
2,4,5-trimethyl-1-phenylhexane-1,4-diol
CID 114496760
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
CID 58128890
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol?
The IUPAC name of 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol (CID 174766499) is 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol.
What is the SMILES notation for 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol?
The canonical SMILES for 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol is CC(C)(O)CC(O)C(O)c1ccccc1.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol?
The InChIKey is GPEWWQLVCFYYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C12H18O3/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-12(2,15)8-10(13)11(14)9-6-4-3-5-7-9/h1-10H;3-7,10-11,13-15H,8H2,1-2H3.
What are the key properties of 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol?
1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol has a molecular weight of 420.51 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol is sourced from PubChem (CID 174766499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).