1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione

C18H18O4 — CID 175446131

IUPAC1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione
SMILESCOc1cccc(OC)c1C(=O)C(=O)C(C)c1ccccc1
InChIInChI=1S/C18H18O4/c1-12(13-8-5-4-6-9-13)17(19)18(20)16-14(21-2)10-7-11-15(16)22-3/h4-12H,1-3H3
InChIKeySCEPVYBPUVWZMR-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.26
Rot. Bonds6

About 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione

1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione (PubChem CID 175446131) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione
PubChem CID175446131
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione
SMILESCOc1cccc(OC)c1C(=O)C(=O)C(C)c1ccccc1
InChIInChI=1S/C18H18O4/c1-12(13-8-5-4-6-9-13)17(19)18(20)16-14(21-2)10-7-11-15(16)22-3/h4-12H,1-3H3
InChIKeySCEPVYBPUVWZMR-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[2-methoxy-6-(1-phenylethyl)phenyl]ethanone
CID 102035801
3-(2-methoxyphenyl)-2-oxobutanoic acid
CID 70150557
benzhydryl (2S)-2-(2-methoxyphenyl)propanoate
CID 156776599
3-(2,6-dimethoxyphenyl)-3-phenylpropanoic acid
CID 175042356
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
1,1-dimethoxy-3-phenylbutan-2-one
CID 141011761
(2S,3S)-1-(2,6-dimethoxyphenyl)-3-hydroxy-2-methylbutan-1-one
CID 102019504
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
2-phenylpropanoic acid;dihydrochloride
CID 162109025
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;hydrate
CID 139796091
ethyl 3-(2,6-dimethoxyphenyl)-3-oxo-2-phenylpropanoate;oxophosphanium
CID 159475443

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione (CID 175446131) is 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione is COc1cccc(OC)c1C(=O)C(=O)C(C)c1ccccc1.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione?
The InChIKey is SCEPVYBPUVWZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(13-8-5-4-6-9-13)17(19)18(20)16-14(21-2)10-7-11-15(16)22-3/h4-12H,1-3H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione?
1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione has a molecular weight of 298.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione is sourced from PubChem (CID 175446131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).