tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate

C39H48F4N2O7Si — CID 177320829

IUPACtert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate
SMILESCOc1ccc(COc2cc(OCc3ccc(COCCO[Si](C)(C)C(C)(C)C)c(F)c3)ncc2-c2cc(C(F)(F)F)cn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H48F4N2O7Si/c1-37(2,3)52-36(46)45-22-29(39(41,42)43)19-33(45)31-21-44-35(20-34(31)49-23-26-11-14-30(47-7)15-12-26)50-24-27-10-13-28(32(40)18-27)25-48-16-17-51-53(8,9)38(4,5)6/h10-15,18-22H,16-17,23-25H2,1-9H3
InChIKeyTUTXRQSDXHYTND-UHFFFAOYSA-N
MW760.90 g/mol
LogP10.20
Rot. Bonds14

About tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate

tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate (PubChem CID 177320829) has the molecular formula C39H48F4N2O7Si and a molecular weight of 760.90 g/mol. Its IUPAC name is tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate
PubChem CID177320829
Molecular FormulaC39H48F4N2O7Si
Molecular Weight760.90 g/mol
Exact Mass760.32
IUPAC Nametert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate
SMILESCOc1ccc(COc2cc(OCc3ccc(COCCO[Si](C)(C)C(C)(C)C)c(F)c3)ncc2-c2cc(C(F)(F)F)cn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C39H48F4N2O7Si/c1-37(2,3)52-36(46)45-22-29(39(41,42)43)19-33(45)31-21-44-35(20-34(31)49-23-26-11-14-30(47-7)15-12-26)50-24-27-10-13-28(32(40)18-27)25-48-16-17-51-53(8,9)38(4,5)6/h10-15,18-22H,16-17,23-25H2,1-9H3
InChIKeyTUTXRQSDXHYTND-UHFFFAOYSA-N
XLogP10.20
TPSA90.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate (CID 177320829) is tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate is COc1ccc(COc2cc(OCc3ccc(COCCO[Si](C)(C)C(C)(C)C)c(F)c3)ncc2-c2cc(C(F)(F)F)cn2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate?
The InChIKey is TUTXRQSDXHYTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F4N2O7Si/c1-37(2,3)52-36(46)45-22-29(39(41,42)43)19-33(45)31-21-44-35(20-34(31)49-23-26-11-14-30(47-7)15-12-26)50-24-27-10-13-28(32(40)18-27)25-48-16-17-51-53(8,9)38(4,5)6/h10-15,18-22H,16-17,23-25H2,1-9H3.
What are the key properties of tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate?
tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate has a molecular weight of 760.90 g/mol, XLogP of 10.20, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-3-fluorophenyl]methoxy]-4-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-4-(trifluoromethyl)pyrrole-1-carboxylate is sourced from PubChem (CID 177320829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).