methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate

C17H16O5 — CID 23146903

IUPACmethyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)c1cc(O)cc(O)c1-c1ccccc1
InChIInChI=1S/C17H16O5/c1-10(18)15(17(21)22-2)13-8-12(19)9-14(20)16(13)11-6-4-3-5-7-11/h3-9,15,19-20H,1-2H3
InChIKeyGTNAAQWVEVZHBP-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate

methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate (PubChem CID 23146903) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate
PubChem CID23146903
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Namemethyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)c1cc(O)cc(O)c1-c1ccccc1
InChIInChI=1S/C17H16O5/c1-10(18)15(17(21)22-2)13-8-12(19)9-14(20)16(13)11-6-4-3-5-7-11/h3-9,15,19-20H,1-2H3
InChIKeyGTNAAQWVEVZHBP-UHFFFAOYSA-N
XLogP2.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,5-dihydroxy-2-phenylphenyl)acetate
CID 11230647
dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate
CID 134123388
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568
methyl 3-bromo-5-hydroxy-4-phenylbenzoate
CID 134986293
methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
CID 23147058
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
methyl 2-(3-ethoxyphenyl)-3-oxobutanoate
CID 112512277
5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione
CID 163003257
3,5-dihydroxy-4-phenylbenzoic acid
CID 45116831
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate?
The IUPAC name of methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate (CID 23146903) is methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate is COC(=O)C(C(C)=O)c1cc(O)cc(O)c1-c1ccccc1.
What is the InChIKey of methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate?
The InChIKey is GTNAAQWVEVZHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-10(18)15(17(21)22-2)13-8-12(19)9-14(20)16(13)11-6-4-3-5-7-11/h3-9,15,19-20H,1-2H3.
What are the key properties of methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate?
methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate has a molecular weight of 300.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dihydroxy-2-phenylphenyl)-3-oxobutanoate is sourced from PubChem (CID 23146903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).