methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate

C13H9IO4 — CID 154717333

IUPACmethyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
SMILESCOC(=O)c1cc(I)c(-c2ccccc2)oc1=O
InChIInChI=1S/C13H9IO4/c1-17-12(15)9-7-10(14)11(18-13(9)16)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyRKHOEXRODVYJGL-UHFFFAOYSA-N
MW356.12 g/mol
LogP2.70
Rot. Bonds2

About methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate

methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate (PubChem CID 154717333) has the molecular formula C13H9IO4 and a molecular weight of 356.12 g/mol. Its IUPAC name is methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
PubChem CID154717333
Molecular FormulaC13H9IO4
Molecular Weight356.12 g/mol
Exact Mass355.95
IUPAC Namemethyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate
SMILESCOC(=O)c1cc(I)c(-c2ccccc2)oc1=O
InChIInChI=1S/C13H9IO4/c1-17-12(15)9-7-10(14)11(18-13(9)16)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyRKHOEXRODVYJGL-UHFFFAOYSA-N
XLogP2.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-tert-butyl-2-phenylfuran-3-carboxylate
CID 14321437
methyl 6-ethyl-2-oxo-5-(4-phenylphenyl)pyran-3-carboxylate
CID 102359715
3-bromo-5-iodo-6-phenylpyran-2-one
CID 10937690
methyl 4-acetyl-5-phenylfuran-2-carboxylate
CID 46177429
ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 102226522
methyl 1-oxo-3-phenylisochromene-8-carboxylate
CID 13466316
methyl 8-hydroxy-2-oxochromene-3-carboxylate
CID 121222040
3-iodo-5-methyl-2-phenylfuran
CID 10945971
ethane;methyl 3-iodonaphthalene-2-carboxylate
CID 91057809
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate?
The IUPAC name of methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate (CID 154717333) is methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate.
What is the SMILES notation for methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate?
The canonical SMILES for methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate is COC(=O)c1cc(I)c(-c2ccccc2)oc1=O.
What is the InChIKey of methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate?
The InChIKey is RKHOEXRODVYJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IO4/c1-17-12(15)9-7-10(14)11(18-13(9)16)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate?
methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate has a molecular weight of 356.12 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-2-oxo-6-phenylpyran-3-carboxylate is sourced from PubChem (CID 154717333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).