1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione

C19H20O4 — CID 139946472

IUPAC1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)c(C)c1
InChIInChI=1S/C19H20O4/c1-13-3-8-17(14(2)11-13)19(22)12-18(21)15-4-6-16(7-5-15)23-10-9-20/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyJBQQBPOKSABRKW-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.13
Rot. Bonds7

About 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione

1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione (PubChem CID 139946472) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione
PubChem CID139946472
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)c(C)c1
InChIInChI=1S/C19H20O4/c1-13-3-8-17(14(2)11-13)19(22)12-18(21)15-4-6-16(7-5-15)23-10-9-20/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyJBQQBPOKSABRKW-UHFFFAOYSA-N
XLogP3.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 27823691
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
1-(2,4-dimethylphenyl)-2-(4-phenoxyphenoxy)ethanone
CID 2462834
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(2,4-dimethylphenyl)-2-(4-iodophenoxy)ethanone
CID 60626805
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
CID 142659824
(2,4-dimethylphenyl)-(4-ethoxyphenyl)methanone
CID 43160127
N-[2-(3,5-dimethylphenoxy)ethyl]-2,4-dimethylbenzamide
CID 95161709
N'-(4-ethoxybenzoyl)-2,4-dimethylbenzohydrazide
CID 7600016
1-(2,4-dimethylphenyl)-4-hydroxybutan-1-one
CID 82111942
2-(2-hydroxyethoxy)-4-methylbenzamide
CID 67742497
2-(4-methylphenoxy)ethanol;thionyl dichloride
CID 91035331

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione (CID 139946472) is 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione is Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione?
The InChIKey is JBQQBPOKSABRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-13-3-8-17(14(2)11-13)19(22)12-18(21)15-4-6-16(7-5-15)23-10-9-20/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione?
1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione has a molecular weight of 312.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[4-(2-hydroxyethoxy)phenyl]propane-1,3-dione is sourced from PubChem (CID 139946472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).