3-iodo-6,7-dimethoxy-2-phenylchromen-4-one

C17H13IO4 — CID 11718442

IUPAC3-iodo-6,7-dimethoxy-2-phenylchromen-4-one
SMILESCOc1cc2oc(-c3ccccc3)c(I)c(=O)c2cc1OC
InChIInChI=1S/C17H13IO4/c1-20-13-8-11-12(9-14(13)21-2)22-17(15(18)16(11)19)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyYPLAEYQNRFSECH-UHFFFAOYSA-N
MW408.19 g/mol
LogP4.08
Rot. Bonds3

About 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one

3-iodo-6,7-dimethoxy-2-phenylchromen-4-one (PubChem CID 11718442) has the molecular formula C17H13IO4 and a molecular weight of 408.19 g/mol. Its IUPAC name is 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-iodo-6,7-dimethoxy-2-phenylchromen-4-one
PubChem CID11718442
Molecular FormulaC17H13IO4
Molecular Weight408.19 g/mol
Exact Mass407.99
IUPAC Name3-iodo-6,7-dimethoxy-2-phenylchromen-4-one
SMILESCOc1cc2oc(-c3ccccc3)c(I)c(=O)c2cc1OC
InChIInChI=1S/C17H13IO4/c1-20-13-8-11-12(9-14(13)21-2)22-17(15(18)16(11)19)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyYPLAEYQNRFSECH-UHFFFAOYSA-N
XLogP4.08
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-6-methyl-2-phenylchromen-4-one
CID 164665609
2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one
CID 123956955
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725
3-hydroxy-6-iodo-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171355593
(5,6,7-trimethoxy-4-oxo-2-phenylchromen-3-yl) hydrogen carbonate
CID 70411870
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3-phenyl-1-benzofuran
CID 11428312
2,3-dimethoxy-5-methylxanthen-9-one
CID 154723005
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2-phenylchromen-4-one
CID 10905103
5-fluoro-3-iodo-2-phenylchromen-4-one
CID 67067654
7-methoxy-4-methyl-6-phenylchromen-2-one
CID 102307411
6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231247

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one?
The IUPAC name of 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one (CID 11718442) is 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one.
What is the SMILES notation for 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one?
The canonical SMILES for 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one is COc1cc2oc(-c3ccccc3)c(I)c(=O)c2cc1OC.
What is the InChIKey of 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one?
The InChIKey is YPLAEYQNRFSECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IO4/c1-20-13-8-11-12(9-14(13)21-2)22-17(15(18)16(11)19)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one?
3-iodo-6,7-dimethoxy-2-phenylchromen-4-one has a molecular weight of 408.19 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6,7-dimethoxy-2-phenylchromen-4-one is sourced from PubChem (CID 11718442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).