2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid

C17H14O5 — CID 102378890

IUPAC2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid
SMILESCc1cc(C(=O)O)c(O)c(C(=O)CC(=O)c2ccccc2)c1
InChIInChI=1S/C17H14O5/c1-10-7-12(16(20)13(8-10)17(21)22)15(19)9-14(18)11-5-3-2-4-6-11/h2-8,20H,9H2,1H3,(H,21,22)
InChIKeyVWCQLEHGKHYEJF-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.85
Rot. Bonds5

About 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid

2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid (PubChem CID 102378890) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid
PubChem CID102378890
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid
SMILESCc1cc(C(=O)O)c(O)c(C(=O)CC(=O)c2ccccc2)c1
InChIInChI=1S/C17H14O5/c1-10-7-12(16(20)13(8-10)17(21)22)15(19)9-14(18)11-5-3-2-4-6-11/h2-8,20H,9H2,1H3,(H,21,22)
InChIKeyVWCQLEHGKHYEJF-UHFFFAOYSA-N
XLogP2.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
2-hydroxy-5-methyl-3-phenylbenzoic acid;zinc
CID 58652419
1-(5-ethyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 11747586
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-(2-hydroxy-5-methyl-3-propanoylphenyl)propan-1-one
CID 71333475
1-(2,5-dimethylfuran-3-yl)-3-phenylpropane-1,3-dione
CID 43321269
2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
CID 10039011
1-(5-acetyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 10107801
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
4-oxo-4-phenyl-N-(2,4,6-trimethylphenyl)butanamide
CID 78776242

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid?
The IUPAC name of 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid (CID 102378890) is 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid?
The canonical SMILES for 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid is Cc1cc(C(=O)O)c(O)c(C(=O)CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid?
The InChIKey is VWCQLEHGKHYEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-10-7-12(16(20)13(8-10)17(21)22)15(19)9-14(18)11-5-3-2-4-6-11/h2-8,20H,9H2,1H3,(H,21,22).
What are the key properties of 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid?
2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-3-(3-oxo-3-phenylpropanoyl)benzoic acid is sourced from PubChem (CID 102378890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).