methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate

C16H16O5 — CID 135032131

IUPACmethyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)C1(C(=O)C(C)C)OC(=O)C=C1c1ccccc1
InChIInChI=1S/C16H16O5/c1-10(2)14(18)16(15(19)20-3)12(9-13(17)21-16)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeySAIPMLBEUZYFEN-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate

methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate (PubChem CID 135032131) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate
PubChem CID135032131
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)C1(C(=O)C(C)C)OC(=O)C=C1c1ccccc1
InChIInChI=1S/C16H16O5/c1-10(2)14(18)16(15(19)20-3)12(9-13(17)21-16)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeySAIPMLBEUZYFEN-UHFFFAOYSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(4-methylphenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135063303
methyl (2S)-2-(4-fluorophenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135000056
2-(5-oxo-2,3-diphenylfuran-2-yl)butanoate
CID 57374963
4-phenyl-1-oxaspiro[4.4]non-3-en-2-one
CID 14006218
methyl (2S)-6-oxo-4-phenyl-2-[(E)-2-phenylethenyl]-3H-pyran-2-carboxylate
CID 138979264
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
methyl (2S,3R)-3-chloro-6-oxo-4-phenyl-2-(2-phenylethynyl)-3H-pyran-2-carboxylate
CID 138978417
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate
CID 79299180
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
dimethyl 2-(4-chlorophenyl)-4-phenyl-2H-1,3-oxazole-5,5-dicarboxylate
CID 122376450
methyl (4S,5S)-5-methyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
CID 10685281

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate?
The IUPAC name of methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate (CID 135032131) is methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate.
What is the SMILES notation for methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate?
The canonical SMILES for methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate is COC(=O)C1(C(=O)C(C)C)OC(=O)C=C1c1ccccc1.
What is the InChIKey of methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate?
The InChIKey is SAIPMLBEUZYFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10(2)14(18)16(15(19)20-3)12(9-13(17)21-16)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate?
methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropanoyl)-5-oxo-3-phenylfuran-2-carboxylate is sourced from PubChem (CID 135032131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).