3-iodo-7-(oxan-2-yloxy)chromen-4-one

C14H13IO4 — CID 16756484

IUPAC3-iodo-7-(oxan-2-yloxy)chromen-4-one
SMILESO=c1c(I)coc2cc(OC3CCCCO3)ccc12
InChIInChI=1S/C14H13IO4/c15-11-8-18-12-7-9(4-5-10(12)14(11)16)19-13-3-1-2-6-17-13/h4-5,7-8,13H,1-3,6H2
InChIKeyMHJCICIJKSMXEZ-UHFFFAOYSA-N
MW372.16 g/mol
LogP3.30
Rot. Bonds2

About 3-iodo-7-(oxan-2-yloxy)chromen-4-one

3-iodo-7-(oxan-2-yloxy)chromen-4-one (PubChem CID 16756484) has the molecular formula C14H13IO4 and a molecular weight of 372.16 g/mol. Its IUPAC name is 3-iodo-7-(oxan-2-yloxy)chromen-4-one.

Molecular Properties

Compound Name3-iodo-7-(oxan-2-yloxy)chromen-4-one
PubChem CID16756484
Molecular FormulaC14H13IO4
Molecular Weight372.16 g/mol
Exact Mass371.99
IUPAC Name3-iodo-7-(oxan-2-yloxy)chromen-4-one
SMILESO=c1c(I)coc2cc(OC3CCCCO3)ccc12
InChIInChI=1S/C14H13IO4/c15-11-8-18-12-7-9(4-5-10(12)14(11)16)19-13-3-1-2-6-17-13/h4-5,7-8,13H,1-3,6H2
InChIKeyMHJCICIJKSMXEZ-UHFFFAOYSA-N
XLogP3.30
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-7-(oxan-2-yloxy)chromen-4-one?
The IUPAC name of 3-iodo-7-(oxan-2-yloxy)chromen-4-one (CID 16756484) is 3-iodo-7-(oxan-2-yloxy)chromen-4-one.
What is the SMILES notation for 3-iodo-7-(oxan-2-yloxy)chromen-4-one?
The canonical SMILES for 3-iodo-7-(oxan-2-yloxy)chromen-4-one is O=c1c(I)coc2cc(OC3CCCCO3)ccc12.
What is the InChIKey of 3-iodo-7-(oxan-2-yloxy)chromen-4-one?
The InChIKey is MHJCICIJKSMXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO4/c15-11-8-18-12-7-9(4-5-10(12)14(11)16)19-13-3-1-2-6-17-13/h4-5,7-8,13H,1-3,6H2.
What are the key properties of 3-iodo-7-(oxan-2-yloxy)chromen-4-one?
3-iodo-7-(oxan-2-yloxy)chromen-4-one has a molecular weight of 372.16 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-7-(oxan-2-yloxy)chromen-4-one is sourced from PubChem (CID 16756484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).