2-methoxy-1,4-diphenylbutane-1,4-dione

C17H16O3 — CID 11459858

IUPAC2-methoxy-1,4-diphenylbutane-1,4-dione
SMILESCOC(CC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-16(17(19)14-10-6-3-7-11-14)12-15(18)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3
InChIKeyBGPVSQJHLAYJDD-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.16
Rot. Bonds6

About 2-methoxy-1,4-diphenylbutane-1,4-dione

2-methoxy-1,4-diphenylbutane-1,4-dione (PubChem CID 11459858) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-methoxy-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2-methoxy-1,4-diphenylbutane-1,4-dione
PubChem CID11459858
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2-methoxy-1,4-diphenylbutane-1,4-dione
SMILESCOC(CC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-20-16(17(19)14-10-6-3-7-11-14)12-15(18)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3
InChIKeyBGPVSQJHLAYJDD-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
3-bromo-2-methoxy-1-phenylpropan-1-one
CID 14063307
5-chloro-2-methoxy-1-phenylpentan-1-one
CID 140969043
(Z,3S,6R)-3-methoxy-4-methyl-6-methylsulfonyl-1-phenylhept-4-en-1-one
CID 101123075
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S,3S)-2-hydroxy-3-methyl-1,5-diphenylpentane-1,5-dione
CID 10802844
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
2-(2-methoxyanilino)-1,4-diphenylbutane-1,4-dione
CID 11760150
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2-methoxy-1,4-diphenylbutane-1,4-dione (CID 11459858) is 2-methoxy-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2-methoxy-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2-methoxy-1,4-diphenylbutane-1,4-dione is COC(CC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-methoxy-1,4-diphenylbutane-1,4-dione?
The InChIKey is BGPVSQJHLAYJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-20-16(17(19)14-10-6-3-7-11-14)12-15(18)13-8-4-2-5-9-13/h2-11,16H,12H2,1H3.
What are the key properties of 2-methoxy-1,4-diphenylbutane-1,4-dione?
2-methoxy-1,4-diphenylbutane-1,4-dione has a molecular weight of 268.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 11459858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).