[6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone

C27H25NO5Se — CID 118717362

IUPAC[6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCOCC2)cc1)c1c(-c2ccc(O)cc2)[se]c2cc(O)ccc12
InChIInChI=1S/C27H25NO5Se/c29-20-5-1-19(2-6-20)27-25(23-10-7-21(30)17-24(23)34-27)26(31)18-3-8-22(9-4-18)33-16-13-28-11-14-32-15-12-28/h1-10,17,29-30H,11-16H2
InChIKeyVIEVETVKSQEPAT-UHFFFAOYSA-N
MW522.46 g/mol
LogP3.92
Rot. Bonds7

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone (PubChem CID 118717362) has the molecular formula C27H25NO5Se and a molecular weight of 522.46 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
PubChem CID118717362
Molecular FormulaC27H25NO5Se
Molecular Weight522.46 g/mol
Exact Mass523.09
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCOCC2)cc1)c1c(-c2ccc(O)cc2)[se]c2cc(O)ccc12
InChIInChI=1S/C27H25NO5Se/c29-20-5-1-19(2-6-20)27-25(23-10-7-21(30)17-24(23)34-27)26(31)18-3-8-22(9-4-18)33-16-13-28-11-14-32-15-12-28/h1-10,17,29-30H,11-16H2
InChIKeyVIEVETVKSQEPAT-UHFFFAOYSA-N
XLogP3.92
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione
CID 56983963
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 18410284
(2-cycloheptyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 19424267
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
2-(4-hydroxyphenyl)-7-(2-morpholin-4-ylethoxy)chromen-4-one
CID 162359881
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
[2-(2-deuterio-4-hydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 90895814
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone (CID 118717362) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCOCC2)cc1)c1c(-c2ccc(O)cc2)[se]c2cc(O)ccc12.
What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone?
The InChIKey is VIEVETVKSQEPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5Se/c29-20-5-1-19(2-6-20)27-25(23-10-7-21(30)17-24(23)34-27)26(31)18-3-8-22(9-4-18)33-16-13-28-11-14-32-15-12-28/h1-10,17,29-30H,11-16H2.
What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone?
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone has a molecular weight of 522.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzoselenophen-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone is sourced from PubChem (CID 118717362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).