1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione

C16H14O4 — CID 139885763

IUPAC1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(Oc2ccccc2)cc1O
InChIInChI=1S/C16H14O4/c1-11(17)9-15(18)14-8-7-13(10-16(14)19)20-12-5-3-2-4-6-12/h2-8,10,19H,9H2,1H3
InChIKeyZZWDXCAGIHHSHX-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.35
Rot. Bonds5

About 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione

1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione (PubChem CID 139885763) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione
PubChem CID139885763
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(Oc2ccccc2)cc1O
InChIInChI=1S/C16H14O4/c1-11(17)9-15(18)14-8-7-13(10-16(14)19)20-12-5-3-2-4-6-12/h2-8,10,19H,9H2,1H3
InChIKeyZZWDXCAGIHHSHX-UHFFFAOYSA-N
XLogP3.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-hydroxy-4-(4-phenoxyphenoxy)phenyl]ethanone
CID 166874046
1-(2-fluoro-6-hydroxy-4-phenoxyphenyl)butane-1,3-dione
CID 139885712
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
1-(2-hydroxy-4-methoxyphenyl)-2-phenoxyethanone
CID 12541853
methyl 2-ethyl-4-phenoxybenzoate
CID 154641333
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
4-(2-methyl-4-phenoxyphenyl)-4-oxobutanoic acid
CID 82051081
2-methoxy-1-(2-methyl-4-phenoxyphenyl)ethanone
CID 82051086
4-phenoxyphenol;propanoic acid
CID 67658817
2-hydroxy-4-(4-iodophenoxy)benzoic acid
CID 164953547
1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]ethanone
CID 142513728

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione?
The IUPAC name of 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione (CID 139885763) is 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione?
The canonical SMILES for 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione is CC(=O)CC(=O)c1ccc(Oc2ccccc2)cc1O.
What is the InChIKey of 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione?
The InChIKey is ZZWDXCAGIHHSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-11(17)9-15(18)14-8-7-13(10-16(14)19)20-12-5-3-2-4-6-12/h2-8,10,19H,9H2,1H3.
What are the key properties of 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione?
1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione has a molecular weight of 270.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-phenoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 139885763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).