methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate

C22H26O5Se — CID 58884248

IUPACmethyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate
SMILESCOC(=O)c1cc(C[Se]Cc2ccc(OC3CCCCO3)cc2)ccc1OC
InChIInChI=1S/C22H26O5Se/c1-24-20-11-8-17(13-19(20)22(23)25-2)15-28-14-16-6-9-18(10-7-16)27-21-5-3-4-12-26-21/h6-11,13,21H,3-5,12,14-15H2,1-2H3
InChIKeyZXPQZNBXPSNFHB-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.79
Rot. Bonds8

About methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate

methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate (PubChem CID 58884248) has the molecular formula C22H26O5Se and a molecular weight of 449.41 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate
PubChem CID58884248
Molecular FormulaC22H26O5Se
Molecular Weight449.41 g/mol
Exact Mass450.09
IUPAC Namemethyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate
SMILESCOC(=O)c1cc(C[Se]Cc2ccc(OC3CCCCO3)cc2)ccc1OC
InChIInChI=1S/C22H26O5Se/c1-24-20-11-8-17(13-19(20)22(23)25-2)15-28-14-16-6-9-18(10-7-16)27-21-5-3-4-12-26-21/h6-11,13,21H,3-5,12,14-15H2,1-2H3
InChIKeyZXPQZNBXPSNFHB-UHFFFAOYSA-N
XLogP3.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methoxy-5-[(4-methoxy-3-methoxycarbonylphenyl)methylselanylmethyl]benzoate
CID 58884067
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714
2-methoxy-5-(oxan-2-yloxy)phenol
CID 163802207
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
4-(oxan-2-yloxy)benzoic acid
CID 11183645
2-(4-methoxyphenyl)-N-[(2R)-oxan-2-yl]oxyacetamide
CID 94817277
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
2-[4-(nitrosomethyl)phenoxy]oxane
CID 91171401
methyl 3-(3,3-dimethylbut-1-en-2-yl)-4-(oxan-2-yloxy)benzoate
CID 57467622

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate (CID 58884248) is methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate is COC(=O)c1cc(C[Se]Cc2ccc(OC3CCCCO3)cc2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate?
The InChIKey is ZXPQZNBXPSNFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5Se/c1-24-20-11-8-17(13-19(20)22(23)25-2)15-28-14-16-6-9-18(10-7-16)27-21-5-3-4-12-26-21/h6-11,13,21H,3-5,12,14-15H2,1-2H3.
What are the key properties of methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate?
methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate has a molecular weight of 449.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[4-(oxan-2-yloxy)phenyl]methylselanylmethyl]benzoate is sourced from PubChem (CID 58884248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).