3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

C17H13IO5 — CID 171355593

IUPAC3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3cc(OC)c(I)cc3c(=O)c2O)cc1
InChIInChI=1S/C17H13IO5/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)11-7-12(18)14(22-2)8-13(11)23-17/h3-8,20H,1-2H3
InChIKeyKZNYVZFDNAOGPE-UHFFFAOYSA-N
MW424.19 g/mol
LogP3.79
Rot. Bonds3

About 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one (PubChem CID 171355593) has the molecular formula C17H13IO5 and a molecular weight of 424.19 g/mol. Its IUPAC name is 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID171355593
Molecular FormulaC17H13IO5
Molecular Weight424.19 g/mol
Exact Mass423.98
IUPAC Name3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2oc3cc(OC)c(I)cc3c(=O)c2O)cc1
InChIInChI=1S/C17H13IO5/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)11-7-12(18)14(22-2)8-13(11)23-17/h3-8,20H,1-2H3
InChIKeyKZNYVZFDNAOGPE-UHFFFAOYSA-N
XLogP3.79
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one (CID 171355593) is 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2oc3cc(OC)c(I)cc3c(=O)c2O)cc1.
What is the InChIKey of 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
The InChIKey is KZNYVZFDNAOGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IO5/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)11-7-12(18)14(22-2)8-13(11)23-17/h3-8,20H,1-2H3.
What are the key properties of 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one?
3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one has a molecular weight of 424.19 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 171355593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).