8-iodo-4-methyl-7-propoxychromen-2-one

C13H13IO3 — CID 2209642

IUPAC8-iodo-4-methyl-7-propoxychromen-2-one
SMILESCCCOc1ccc2c(C)cc(=O)oc2c1I
InChIInChI=1S/C13H13IO3/c1-3-6-16-10-5-4-9-8(2)7-11(15)17-13(9)12(10)14/h4-5,7H,3,6H2,1-2H3
InChIKeyXSYDNBGNFQTFAT-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.49
Rot. Bonds3

About 8-iodo-4-methyl-7-propoxychromen-2-one

8-iodo-4-methyl-7-propoxychromen-2-one (PubChem CID 2209642) has the molecular formula C13H13IO3 and a molecular weight of 344.15 g/mol. Its IUPAC name is 8-iodo-4-methyl-7-propoxychromen-2-one.

Molecular Properties

Compound Name8-iodo-4-methyl-7-propoxychromen-2-one
PubChem CID2209642
Molecular FormulaC13H13IO3
Molecular Weight344.15 g/mol
Exact Mass343.99
IUPAC Name8-iodo-4-methyl-7-propoxychromen-2-one
SMILESCCCOc1ccc2c(C)cc(=O)oc2c1I
InChIInChI=1S/C13H13IO3/c1-3-6-16-10-5-4-9-8(2)7-11(15)17-13(9)12(10)14/h4-5,7H,3,6H2,1-2H3
InChIKeyXSYDNBGNFQTFAT-UHFFFAOYSA-N
XLogP3.49
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-oxopropoxy)chromen-2-one
CID 1369817
ethyl (2S)-2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 1369278
ethyl 2-(8-iodo-4-methyl-2-oxochromen-7-yl)oxybutanoate
CID 2885137
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
7,8-bis[2-(2-hydroxyethoxy)ethoxy]-4-methylchromen-2-one
CID 25146352
4-methyl-7,8-bis(prop-2-enoxy)chromen-2-one
CID 3998544
8-iodo-4-methyl-7-(2-methylbut-3-en-2-yloxy)chromen-2-one;4-methyl-7-propoxychromen-2-one;7-oct-2-ynoxychromen-2-one
CID 88602141
2-(8-methoxy-4-methyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 46703953
7-[(2-ethoxyphenyl)methoxy]-4,8-dimethylchromen-2-one
CID 8563743
8-iodo-4-methylchromen-2-one
CID 130067017
8-acetyl-4-methyl-7-(2-morpholin-4-ylethoxy)chromen-2-one
CID 53304519
(4-methyl-2-oxo-7-phosphonooxychromen-8-yl) dihydrogen phosphate
CID 56839869

Frequently Asked Questions

What is the IUPAC name of 8-iodo-4-methyl-7-propoxychromen-2-one?
The IUPAC name of 8-iodo-4-methyl-7-propoxychromen-2-one (CID 2209642) is 8-iodo-4-methyl-7-propoxychromen-2-one.
What is the SMILES notation for 8-iodo-4-methyl-7-propoxychromen-2-one?
The canonical SMILES for 8-iodo-4-methyl-7-propoxychromen-2-one is CCCOc1ccc2c(C)cc(=O)oc2c1I.
What is the InChIKey of 8-iodo-4-methyl-7-propoxychromen-2-one?
The InChIKey is XSYDNBGNFQTFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3/c1-3-6-16-10-5-4-9-8(2)7-11(15)17-13(9)12(10)14/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 8-iodo-4-methyl-7-propoxychromen-2-one?
8-iodo-4-methyl-7-propoxychromen-2-one has a molecular weight of 344.15 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-4-methyl-7-propoxychromen-2-one is sourced from PubChem (CID 2209642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).