methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate

C13H12O4 — CID 165364058

IUPACmethyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(C)OC1=O
InChIInChI=1S/C13H12O4/c1-8-10(9-6-4-3-5-7-9)11(12(14)16-2)13(15)17-8/h3-8H,1-2H3
InChIKeyMILVVALDWMFUGH-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.56
Rot. Bonds2

About methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate

methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate (PubChem CID 165364058) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
PubChem CID165364058
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Namemethyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(C)OC1=O
InChIInChI=1S/C13H12O4/c1-8-10(9-6-4-3-5-7-9)11(12(14)16-2)13(15)17-8/h3-8H,1-2H3
InChIKeyMILVVALDWMFUGH-UHFFFAOYSA-N
XLogP1.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate (CID 165364058) is methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate is COC(=O)C1=C(c2ccccc2)C(C)OC1=O.
What is the InChIKey of methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate?
The InChIKey is MILVVALDWMFUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8-10(9-6-4-3-5-7-9)11(12(14)16-2)13(15)17-8/h3-8H,1-2H3.
What are the key properties of methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate?
methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate has a molecular weight of 232.23 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-3-phenyl-2H-furan-4-carboxylate is sourced from PubChem (CID 165364058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).