5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one

C16H12O6Se — CID 172843365

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one
SMILESCOc1c(O)cc2oc([Se]c3ccc(O)cc3)cc(=O)c2c1O
InChIInChI=1S/C16H12O6Se/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(22-12)23-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3
InChIKeyXCBXQGIWKWMVQT-UHFFFAOYSA-N
MW379.23 g/mol
LogP0.57
Rot. Bonds3

About 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one (PubChem CID 172843365) has the molecular formula C16H12O6Se and a molecular weight of 379.23 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one
PubChem CID172843365
Molecular FormulaC16H12O6Se
Molecular Weight379.23 g/mol
Exact Mass379.98
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one
SMILESCOc1c(O)cc2oc([Se]c3ccc(O)cc3)cc(=O)c2c1O
InChIInChI=1S/C16H12O6Se/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(22-12)23-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3
InChIKeyXCBXQGIWKWMVQT-UHFFFAOYSA-N
XLogP0.57
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 68743449
1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one
CID 91189315
5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one
CID 57405632
3-amino-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
CID 89116863
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-nitrosochromen-4-one
CID 130383696
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
CID 71483946
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N-ethyl-N-methylcarbamate
CID 71483995
2-(3,5-dihydroxy-2-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 71665818
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
CID 71483998
2-(4-hydroxyphenyl)sulfanyl-5,6-dimethoxy-7-propan-2-yloxychromen-4-one
CID 11509319

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one (CID 172843365) is 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one is COc1c(O)cc2oc([Se]c3ccc(O)cc3)cc(=O)c2c1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one?
The InChIKey is XCBXQGIWKWMVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6Se/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(22-12)23-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one has a molecular weight of 379.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one is sourced from PubChem (CID 172843365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).