2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid

C16H14O5 — CID 22605236

IUPAC2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)Cc1cccc(O)c1)c1cccc(O)c1
InChIInChI=1S/C16H14O5/c17-12-5-1-3-10(7-12)8-14(19)15(16(20)21)11-4-2-6-13(18)9-11/h1-7,9,15,17-18H,8H2,(H,20,21)
InChIKeyXOSCCLXECRSKQY-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.08
Rot. Bonds5

About 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid

2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid (PubChem CID 22605236) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid
PubChem CID22605236
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid
SMILESO=C(O)C(C(=O)Cc1cccc(O)c1)c1cccc(O)c1
InChIInChI=1S/C16H14O5/c17-12-5-1-3-10(7-12)8-14(19)15(16(20)21)11-4-2-6-13(18)9-11/h1-7,9,15,17-18H,8H2,(H,20,21)
InChIKeyXOSCCLXECRSKQY-UHFFFAOYSA-N
XLogP2.08
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid 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-amino-3-(3-hydroxyphenyl)-1-phenylpropan-2-one
CID 116551129
3-(3-hydroxyphenyl)-2-phenylpropanoic acid
CID 75532125
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
(2R)-3-hydroxy-2-[[2-(3-hydroxyphenyl)acetyl]amino]propanoic acid
CID 80749726
2-(3-hydroxyphenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 103946380
2-(3-hydroxyphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103946363
3-(2-hydroxyprop-2-enyl)phenol
CID 89392909
N-(2-amino-2-phenylethyl)-2-(3-hydroxyphenyl)acetamide
CID 63120581
N-(2-chloro-2-phenylethyl)-2-(3-hydroxyphenyl)acetamide
CID 114295749
(3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone
CID 124578428
2-(3-hydroxyphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]acetamide
CID 97014799
2-(3-hydroxyphenyl)-2-[2-(3-methoxyphenyl)acetyl]oxyacetic acid
CID 90858171

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid?
The IUPAC name of 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid (CID 22605236) is 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid.
What is the SMILES notation for 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid?
The canonical SMILES for 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid is O=C(O)C(C(=O)Cc1cccc(O)c1)c1cccc(O)c1.
What is the InChIKey of 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid?
The InChIKey is XOSCCLXECRSKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c17-12-5-1-3-10(7-12)8-14(19)15(16(20)21)11-4-2-6-13(18)9-11/h1-7,9,15,17-18H,8H2,(H,20,21).
What are the key properties of 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid?
2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-hydroxyphenyl)-3-oxobutanoic acid is sourced from PubChem (CID 22605236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).