7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one

C17H13IO6 — CID 87579085

IUPAC7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCCc1cc(I)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIInChI=1S/C17H13IO6/c1-2-7-3-9(18)13-12(4-7)24-17(16(23)15(13)22)8-5-10(19)14(21)11(20)6-8/h3-6,19-21,23H,2H2,1H3
InChIKeyAZPWGAQUMSMJHU-UHFFFAOYSA-N
MW440.19 g/mol
LogP3.45
Rot. Bonds2

About 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one

7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 87579085) has the molecular formula C17H13IO6 and a molecular weight of 440.19 g/mol. Its IUPAC name is 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID87579085
Molecular FormulaC17H13IO6
Molecular Weight440.19 g/mol
Exact Mass439.98
IUPAC Name7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCCc1cc(I)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIInChI=1S/C17H13IO6/c1-2-7-3-9(18)13-12(4-7)24-17(16(23)15(13)22)8-5-10(19)14(21)11(20)6-8/h3-6,19-21,23H,2H2,1H3
InChIKeyAZPWGAQUMSMJHU-UHFFFAOYSA-N
XLogP3.45
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.19
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
5-(tert-butyliminomethyl)-7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 143788158
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 87194553
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
3,5,7-trihydroxy-2-(4-iodophenyl)chromen-4-one
CID 10453329
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
3,6,7-trihydroxy-2,5-diphenylchromen-4-one
CID 143758219
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-iodo-6-methoxychromen-4-one
CID 167110086
3-hydroxy-7-[(3E)-8-methylnona-3,7-dienyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 59539942
3-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)benzenesulfonic acid
CID 101243369

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one (CID 87579085) is 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one is CCc1cc(I)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1.
What is the InChIKey of 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is AZPWGAQUMSMJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IO6/c1-2-7-3-9(18)13-12(4-7)24-17(16(23)15(13)22)8-5-10(19)14(21)11(20)6-8/h3-6,19-21,23H,2H2,1H3.
What are the key properties of 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one?
7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 440.19 g/mol, XLogP of 3.45, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-hydroxy-5-iodo-2-(3,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 87579085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).