ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate

C13H10I2O4 — CID 11123720

IUPACethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(I)cc(I)cc2c1=O
InChIInChI=1S/C13H10I2O4/c1-3-18-13(17)10-6(2)19-12-8(11(10)16)4-7(14)5-9(12)15/h4-5H,3H2,1-2H3
InChIKeyDUIYBNDMISEKAZ-UHFFFAOYSA-N
MW484.03 g/mol
LogP3.49
Rot. Bonds2

About ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate

ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate (PubChem CID 11123720) has the molecular formula C13H10I2O4 and a molecular weight of 484.03 g/mol. Its IUPAC name is ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate
PubChem CID11123720
Molecular FormulaC13H10I2O4
Molecular Weight484.03 g/mol
Exact Mass483.87
IUPAC Nameethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(I)cc(I)cc2c1=O
InChIInChI=1S/C13H10I2O4/c1-3-18-13(17)10-6(2)19-12-8(11(10)16)4-7(14)5-9(12)15/h4-5H,3H2,1-2H3
InChIKeyDUIYBNDMISEKAZ-UHFFFAOYSA-N
XLogP3.49
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 53.49
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

ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate
CID 660935
ethyl 2-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867655
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate
CID 134867911
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
ethyl 7-fluoro-2-methyl-1-benzofuran-3-carboxylate
CID 83397358
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 6-iodo-3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 138973630
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
diethyl 3-(4-hydroxyphenyl)-5-methylfuran-2,4-dicarboxylate
CID 102318443

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate?
The IUPAC name of ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate (CID 11123720) is ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate is CCOC(=O)c1c(C)oc2c(I)cc(I)cc2c1=O.
What is the InChIKey of ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate?
The InChIKey is DUIYBNDMISEKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10I2O4/c1-3-18-13(17)10-6(2)19-12-8(11(10)16)4-7(14)5-9(12)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate?
ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate has a molecular weight of 484.03 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-diiodo-2-methyl-4-oxochromene-3-carboxylate is sourced from PubChem (CID 11123720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).