2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one

C22H18O4Se — CID 10251803

IUPAC2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)OC(=O)c3ccccc3[Se]2)cc1
InChIInChI=1S/C22H18O4Se/c1-24-17-11-7-15(8-12-17)22(16-9-13-18(25-2)14-10-16)26-21(23)19-5-3-4-6-20(19)27-22/h3-14H,1-2H3
InChIKeyJRVFQMDJESJPOO-UHFFFAOYSA-N
MW425.34 g/mol
LogP3.11
Rot. Bonds4

About 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one

2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one (PubChem CID 10251803) has the molecular formula C22H18O4Se and a molecular weight of 425.34 g/mol. Its IUPAC name is 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one.

Molecular Properties

Compound Name2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one
PubChem CID10251803
Molecular FormulaC22H18O4Se
Molecular Weight425.34 g/mol
Exact Mass426.04
IUPAC Name2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)OC(=O)c3ccccc3[Se]2)cc1
InChIInChI=1S/C22H18O4Se/c1-24-17-11-7-15(8-12-17)22(16-9-13-18(25-2)14-10-16)26-21(23)19-5-3-4-6-20(19)27-22/h3-14H,1-2H3
InChIKeyJRVFQMDJESJPOO-UHFFFAOYSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10664026
(3R)-3-(4-methoxyphenyl)-3-phenyl-2H-isoindol-1-one
CID 102494819
2,2-bis(4-methoxyphenyl)-1H-indol-3-one
CID 138738671
3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one
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9,9-bis(4-methoxyphenyl)fluorene;ethane
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methyl 2-[[1-(4-methoxyphenyl)-3-oxo-2-benzofuran-1-yl]amino]benzoate
CID 122678018
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
(1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione
CID 10788893
(3R)-3-(4-methoxyphenyl)-3-triethylsilyl-2H-inden-1-one
CID 102086151
4-hydroxy-4-(4-methoxyphenyl)-2,3-dihydronaphthalen-1-one
CID 13408691
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one?
The IUPAC name of 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one (CID 10251803) is 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one.
What is the SMILES notation for 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one?
The canonical SMILES for 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one is COc1ccc(C2(c3ccc(OC)cc3)OC(=O)c3ccccc3[Se]2)cc1.
What is the InChIKey of 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one?
The InChIKey is JRVFQMDJESJPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4Se/c1-24-17-11-7-15(8-12-17)22(16-9-13-18(25-2)14-10-16)26-21(23)19-5-3-4-6-20(19)27-22/h3-14H,1-2H3.
What are the key properties of 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one?
2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one has a molecular weight of 425.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one is sourced from PubChem (CID 10251803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).