3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione

C20H20O5 — CID 66973864

IUPAC3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione
SMILESCCOc1ccccc1C(=O)C(OCC)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H20O5/c1-3-24-16-13-9-8-12-15(16)18(22)20(25-4-2)19(23)17(21)14-10-6-5-7-11-14/h5-13,20H,3-4H2,1-2H3
InChIKeyPOPGEICDCJETOA-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.13
Rot. Bonds9

About 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione

3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione (PubChem CID 66973864) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione.

Molecular Properties

Compound Name3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione
PubChem CID66973864
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione
SMILESCCOc1ccccc1C(=O)C(OCC)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C20H20O5/c1-3-24-16-13-9-8-12-15(16)18(22)20(25-4-2)19(23)17(21)14-10-6-5-7-11-14/h5-13,20H,3-4H2,1-2H3
InChIKeyPOPGEICDCJETOA-UHFFFAOYSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
4-ethoxy-5-(2-ethoxyphenyl)-2-hydroxy-2-methyl-1-phenylpentane-1,5-dione
CID 91392641
2-ethoxybenzoic acid;zinc
CID 172723273
1-(2-ethoxyphenyl)-2-hydroxy-2-phenylethanone
CID 22096604
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912
1-(2-ethoxyphenyl)-2-phenylbutan-1-one
CID 114971123
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
2-ethoxy-3-oxo-3-phenylpropanoic acid
CID 154323938
1-ethoxy-2-(1-phenylethenyl)benzene
CID 162347910
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
1-(2-ethoxyphenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458596
2-ethoxybenzoyl bromide
CID 19426336

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione?
The IUPAC name of 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione (CID 66973864) is 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione.
What is the SMILES notation for 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione?
The canonical SMILES for 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione is CCOc1ccccc1C(=O)C(OCC)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione?
The InChIKey is POPGEICDCJETOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-3-24-16-13-9-8-12-15(16)18(22)20(25-4-2)19(23)17(21)14-10-6-5-7-11-14/h5-13,20H,3-4H2,1-2H3.
What are the key properties of 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione?
3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione has a molecular weight of 340.38 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-ethoxyphenyl)-1-phenylbutane-1,2,4-trione is sourced from PubChem (CID 66973864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).