methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate

C32H39F2NO4Si — CID 87770548

IUPACmethyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate
SMILESCOC(=O)Cc1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(N2CC(C)OC(C)C2)c(F)c1F
InChIInChI=1S/C32H39F2NO4Si/c1-22-19-35(20-23(2)39-22)31-25(17-24(18-28(36)37-6)29(33)30(31)34)21-38-40(32(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-17,22-23H,18-21H2,1-6H3
InChIKeyHEYRKNZIAVAIMG-UHFFFAOYSA-N
MW567.75 g/mol
LogP5.37
Rot. Bonds8

About methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate

methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate (PubChem CID 87770548) has the molecular formula C32H39F2NO4Si and a molecular weight of 567.75 g/mol. Its IUPAC name is methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate
PubChem CID87770548
Molecular FormulaC32H39F2NO4Si
Molecular Weight567.75 g/mol
Exact Mass567.26
IUPAC Namemethyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate
SMILESCOC(=O)Cc1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(N2CC(C)OC(C)C2)c(F)c1F
InChIInChI=1S/C32H39F2NO4Si/c1-22-19-35(20-23(2)39-22)31-25(17-24(18-28(36)37-6)29(33)30(31)34)21-38-40(32(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-17,22-23H,18-21H2,1-6H3
InChIKeyHEYRKNZIAVAIMG-UHFFFAOYSA-N
XLogP5.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate?
The IUPAC name of methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate (CID 87770548) is methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate.
What is the SMILES notation for methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate?
The canonical SMILES for methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate is COC(=O)Cc1cc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(N2CC(C)OC(C)C2)c(F)c1F.
What is the InChIKey of methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate?
The InChIKey is HEYRKNZIAVAIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2NO4Si/c1-22-19-35(20-23(2)39-22)31-25(17-24(18-28(36)37-6)29(33)30(31)34)21-38-40(32(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-17,22-23H,18-21H2,1-6H3.
What are the key properties of methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate?
methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate has a molecular weight of 567.75 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,6-dimethylmorpholin-4-yl)-2,3-difluorophenyl]acetate is sourced from PubChem (CID 87770548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).