methyl 4-oxo-6-phenylpyran-3-carboxylate

C13H10O4 — CID 54671634

IUPACmethyl 4-oxo-6-phenylpyran-3-carboxylate
SMILESCOC(=O)c1coc(-c2ccccc2)cc1=O
InChIInChI=1S/C13H10O4/c1-16-13(15)10-8-17-12(7-11(10)14)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyCWDVEGRSPCUFPF-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.09
Rot. Bonds2

About methyl 4-oxo-6-phenylpyran-3-carboxylate

methyl 4-oxo-6-phenylpyran-3-carboxylate (PubChem CID 54671634) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 4-oxo-6-phenylpyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-6-phenylpyran-3-carboxylate
PubChem CID54671634
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Namemethyl 4-oxo-6-phenylpyran-3-carboxylate
SMILESCOC(=O)c1coc(-c2ccccc2)cc1=O
InChIInChI=1S/C13H10O4/c1-16-13(15)10-8-17-12(7-11(10)14)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyCWDVEGRSPCUFPF-UHFFFAOYSA-N
XLogP2.09
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxo-6-phenylpyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-6-phenylpyran-3-carboxylate?
The IUPAC name of methyl 4-oxo-6-phenylpyran-3-carboxylate (CID 54671634) is methyl 4-oxo-6-phenylpyran-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-6-phenylpyran-3-carboxylate?
The canonical SMILES for methyl 4-oxo-6-phenylpyran-3-carboxylate is COC(=O)c1coc(-c2ccccc2)cc1=O.
What is the InChIKey of methyl 4-oxo-6-phenylpyran-3-carboxylate?
The InChIKey is CWDVEGRSPCUFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-16-13(15)10-8-17-12(7-11(10)14)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 4-oxo-6-phenylpyran-3-carboxylate?
methyl 4-oxo-6-phenylpyran-3-carboxylate has a molecular weight of 230.22 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-6-phenylpyran-3-carboxylate is sourced from PubChem (CID 54671634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).