8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one

C13H11IO4 — CID 1369817

IUPAC8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one
SMILESCC(=O)COc1ccc2c(C)cc(=O)oc2c1I
InChIInChI=1S/C13H11IO4/c1-7-5-11(16)18-13-9(7)3-4-10(12(13)14)17-6-8(2)15/h3-5H,6H2,1-2H3
InChIKeyCKRXOTVBUYUCAE-UHFFFAOYSA-N
MW358.13 g/mol
LogP2.67
Rot. Bonds3

About 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one

8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one (PubChem CID 1369817) has the molecular formula C13H11IO4 and a molecular weight of 358.13 g/mol. Its IUPAC name is 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one.

Molecular Properties

Compound Name8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one
PubChem CID1369817
Molecular FormulaC13H11IO4
Molecular Weight358.13 g/mol
Exact Mass357.97
IUPAC Name8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one
SMILESCC(=O)COc1ccc2c(C)cc(=O)oc2c1I
InChIInChI=1S/C13H11IO4/c1-7-5-11(16)18-13-9(7)3-4-10(12(13)14)17-6-8(2)15/h3-5H,6H2,1-2H3
InChIKeyCKRXOTVBUYUCAE-UHFFFAOYSA-N
XLogP2.67
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-iodo-4-methyl-7-propoxychromen-2-one
CID 2209642
ethyl 2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 2885137
ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1369278
8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one
CID 19003657
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
2-(4-methyl-2-oxochromen-8-yl)oxyacetamide
CID 87996295
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
(4,8-dimethyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 8781718
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543

Frequently Asked Questions

What is the IUPAC name of 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one?
The IUPAC name of 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one (CID 1369817) is 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one.
What is the SMILES notation for 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one?
The canonical SMILES for 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one is CC(=O)COc1ccc2c(C)cc(=O)oc2c1I.
What is the InChIKey of 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one?
The InChIKey is CKRXOTVBUYUCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO4/c1-7-5-11(16)18-13-9(7)3-4-10(12(13)14)17-6-8(2)15/h3-5H,6H2,1-2H3.
What are the key properties of 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one?
8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one has a molecular weight of 358.13 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one is sourced from PubChem (CID 1369817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).