5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one

C21H21IO9 — CID 166463846

IUPAC5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one
SMILESCOCOc1ccc(-c2oc3cc(OCOC)c(I)c(O)c3c(=O)c2OCOC)cc1
InChIInChI=1S/C21H21IO9/c1-25-9-28-13-6-4-12(5-7-13)20-21(30-11-27-3)19(24)16-14(31-20)8-15(29-10-26-2)17(22)18(16)23/h4-8,23H,9-11H2,1-3H3
InChIKeyYQMDXDAYUUGNBK-UHFFFAOYSA-N
MW544.29 g/mol
LogP3.72
Rot. Bonds10

About 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one

5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one (PubChem CID 166463846) has the molecular formula C21H21IO9 and a molecular weight of 544.29 g/mol. Its IUPAC name is 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one
PubChem CID166463846
Molecular FormulaC21H21IO9
Molecular Weight544.29 g/mol
Exact Mass544.02
IUPAC Name5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one
SMILESCOCOc1ccc(-c2oc3cc(OCOC)c(I)c(O)c3c(=O)c2OCOC)cc1
InChIInChI=1S/C21H21IO9/c1-25-9-28-13-6-4-12(5-7-13)20-21(30-11-27-3)19(24)16-14(31-20)8-15(29-10-26-2)17(22)18(16)23/h4-8,23H,9-11H2,1-3H3
InChIKeyYQMDXDAYUUGNBK-UHFFFAOYSA-N
XLogP3.72
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one?
The IUPAC name of 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one (CID 166463846) is 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one.
What is the SMILES notation for 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one?
The canonical SMILES for 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one is COCOc1ccc(-c2oc3cc(OCOC)c(I)c(O)c3c(=O)c2OCOC)cc1.
What is the InChIKey of 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one?
The InChIKey is YQMDXDAYUUGNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IO9/c1-25-9-28-13-6-4-12(5-7-13)20-21(30-11-27-3)19(24)16-14(31-20)8-15(29-10-26-2)17(22)18(16)23/h4-8,23H,9-11H2,1-3H3.
What are the key properties of 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one?
5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one has a molecular weight of 544.29 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-iodo-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]chromen-4-one is sourced from PubChem (CID 166463846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).