ethyl 7-iodo-4-oxochromene-2-carboxylate

C12H9IO4 — CID 119089265

IUPACethyl 7-iodo-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(I)cc2o1
InChIInChI=1S/C12H9IO4/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11/h3-6H,2H2,1H3
InChIKeyPCKBAWCLCAYHLG-UHFFFAOYSA-N
MW344.10 g/mol
LogP2.57
Rot. Bonds2

About ethyl 7-iodo-4-oxochromene-2-carboxylate

ethyl 7-iodo-4-oxochromene-2-carboxylate (PubChem CID 119089265) has the molecular formula C12H9IO4 and a molecular weight of 344.10 g/mol. Its IUPAC name is ethyl 7-iodo-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-iodo-4-oxochromene-2-carboxylate
PubChem CID119089265
Molecular FormulaC12H9IO4
Molecular Weight344.10 g/mol
Exact Mass343.95
IUPAC Nameethyl 7-iodo-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2ccc(I)cc2o1
InChIInChI=1S/C12H9IO4/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11/h3-6H,2H2,1H3
InChIKeyPCKBAWCLCAYHLG-UHFFFAOYSA-N
XLogP2.57
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 52.57
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 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
CID 160975514
ethyl 6-amino-7-hydroxy-4-oxochromene-2-carboxylate
CID 5377214
ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
CID 628562
ethyl 6-[5-(2-ethoxycarbonyl-4-oxochromen-6-yl)oxypentoxy]-4-oxochromene-2-carboxylate
CID 154133959
ethyl 6-bromo-7-formyl-4-oxochromene-2-carboxylate
CID 156537403
ethyl 7-amino-4-oxo-8-propylchromene-2-carboxylate
CID 2801547
ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 54479874
ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
CID 5378077
(2-ethoxycarbonyl-4-oxochromen-7-yl) 2-chloropyridine-3-carboxylate
CID 2782265
methyl 7-methoxy-4-oxochromene-2-carboxylate
CID 739444

Frequently Asked Questions

What is the IUPAC name of ethyl 7-iodo-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 7-iodo-4-oxochromene-2-carboxylate (CID 119089265) is ethyl 7-iodo-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 7-iodo-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 7-iodo-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2ccc(I)cc2o1.
What is the InChIKey of ethyl 7-iodo-4-oxochromene-2-carboxylate?
The InChIKey is PCKBAWCLCAYHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IO4/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11/h3-6H,2H2,1H3.
What are the key properties of ethyl 7-iodo-4-oxochromene-2-carboxylate?
ethyl 7-iodo-4-oxochromene-2-carboxylate has a molecular weight of 344.10 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-iodo-4-oxochromene-2-carboxylate is sourced from PubChem (CID 119089265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).