ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane

C28H34O3Se — CID 162172537

IUPACethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane
SMILESC.CCOC(=O)C(C)(C)Oc1ccc([Se]Cc2ccc(-c3ccc(C)cc3)cc2)cc1C
InChIInChI=1S/C27H30O3Se.CH4/c1-6-29-26(28)27(4,5)30-25-16-15-24(17-20(25)3)31-18-21-9-13-23(14-10-21)22-11-7-19(2)8-12-22;/h7-17H,6,18H2,1-5H3;1H4
InChIKeyZNZBAZOBSCHCPX-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.86
Rot. Bonds8

About ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane

ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane (PubChem CID 162172537) has the molecular formula C28H34O3Se and a molecular weight of 497.54 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane
PubChem CID162172537
Molecular FormulaC28H34O3Se
Molecular Weight497.54 g/mol
Exact Mass498.17
IUPAC Nameethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane
SMILESC.CCOC(=O)C(C)(C)Oc1ccc([Se]Cc2ccc(-c3ccc(C)cc3)cc2)cc1C
InChIInChI=1S/C27H30O3Se.CH4/c1-6-29-26(28)27(4,5)30-25-16-15-24(17-20(25)3)31-18-21-9-13-23(14-10-21)22-11-7-19(2)8-12-22;/h7-17H,6,18H2,1-5H3;1H4
InChIKeyZNZBAZOBSCHCPX-UHFFFAOYSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane?
The IUPAC name of ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane (CID 162172537) is ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane.
What is the SMILES notation for ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane?
The canonical SMILES for ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane is C.CCOC(=O)C(C)(C)Oc1ccc([Se]Cc2ccc(-c3ccc(C)cc3)cc2)cc1C.
What is the InChIKey of ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane?
The InChIKey is ZNZBAZOBSCHCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3Se.CH4/c1-6-29-26(28)27(4,5)30-25-16-15-24(17-20(25)3)31-18-21-9-13-23(14-10-21)22-11-7-19(2)8-12-22;/h7-17H,6,18H2,1-5H3;1H4.
What are the key properties of ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane?
ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane has a molecular weight of 497.54 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-methyl-4-[[4-(4-methylphenyl)phenyl]methylselanyl]phenoxy]propanoate;methane is sourced from PubChem (CID 162172537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).