methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate

C13H12O4 — CID 12840342

IUPACmethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C13H12O4/c1-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16-2/h3-8H,1-2H3
InChIKeyPJVUDBOJRVKLHZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.56
Rot. Bonds2

About methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate

methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate (PubChem CID 12840342) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate
PubChem CID12840342
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Namemethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(c2ccccc2)O1
InChIInChI=1S/C13H12O4/c1-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16-2/h3-8H,1-2H3
InChIKeyPJVUDBOJRVKLHZ-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 ≤ 500232.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate?
The IUPAC name of methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate (CID 12840342) is methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate?
The canonical SMILES for methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate is COC(=O)C1=CC(=O)C(C)(c2ccccc2)O1.
What is the InChIKey of methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate?
The InChIKey is PJVUDBOJRVKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-13(9-6-4-3-5-7-9)11(14)8-10(17-13)12(15)16-2/h3-8H,1-2H3.
What are the key properties of methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate?
methyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate has a molecular weight of 232.24 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 5-methyl-4-oxo-5-phenylfuran-2-carboxylate is sourced from PubChem (CID 12840342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).