7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one

C14H13IO4 — CID 71414150

IUPAC7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one
SMILESCC(C)=CCOc1cc(O)c(I)c2oc(=O)ccc12
InChIInChI=1S/C14H13IO4/c1-8(2)5-6-18-11-7-10(16)13(15)14-9(11)3-4-12(17)19-14/h3-5,7,16H,6H2,1-2H3
InChIKeyADFFMKWKGACATA-UHFFFAOYSA-N
MW372.16 g/mol
LogP3.45
Rot. Bonds3

About 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one

7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one (PubChem CID 71414150) has the molecular formula C14H13IO4 and a molecular weight of 372.16 g/mol. Its IUPAC name is 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID71414150
Molecular FormulaC14H13IO4
Molecular Weight372.16 g/mol
Exact Mass371.99
IUPAC Name7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one
SMILESCC(C)=CCOc1cc(O)c(I)c2oc(=O)ccc12
InChIInChI=1S/C14H13IO4/c1-8(2)5-6-18-11-7-10(16)13(15)14-9(11)3-4-12(17)19-14/h3-5,7,16H,6H2,1-2H3
InChIKeyADFFMKWKGACATA-UHFFFAOYSA-N
XLogP3.45
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one?
The IUPAC name of 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one (CID 71414150) is 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one?
The canonical SMILES for 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one is CC(C)=CCOc1cc(O)c(I)c2oc(=O)ccc12.
What is the InChIKey of 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one?
The InChIKey is ADFFMKWKGACATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO4/c1-8(2)5-6-18-11-7-10(16)13(15)14-9(11)3-4-12(17)19-14/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one?
7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one has a molecular weight of 372.16 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one is sourced from PubChem (CID 71414150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).