[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

C31H31F9O5S — CID 146390749

IUPAC[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C31H31F9O5S/c1-4-5-6-7-20-8-11-23(24(16-20)30(36,37)38)26-17-21-9-10-22(18-25(21)43-26)46-15-13-29(34,35)45-31(39,40)44-28(32,33)12-14-42-27(41)19(2)3/h8-11,16-18H,2,4-7,12-15H2,1,3H3
InChIKeyNTDWNKXVCGHNJW-UHFFFAOYSA-N
MW686.63 g/mol
LogP10.61
Rot. Bonds17

About [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 146390749) has the molecular formula C31H31F9O5S and a molecular weight of 686.63 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
PubChem CID146390749
Molecular FormulaC31H31F9O5S
Molecular Weight686.63 g/mol
Exact Mass686.17
IUPAC Name[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C31H31F9O5S/c1-4-5-6-7-20-8-11-23(24(16-20)30(36,37)38)26-17-21-9-10-22(18-25(21)43-26)46-15-13-29(34,35)45-31(39,40)44-28(32,33)12-14-42-27(41)19(2)3/h8-11,16-18H,2,4-7,12-15H2,1,3H3
InChIKeyNTDWNKXVCGHNJW-UHFFFAOYSA-N
XLogP10.61
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.63
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

Methyl 4-(7-fluoro-2-methylsulfanyl-1-benzofuran-3-yl)benzoate
CID 177852792
{5-Methyl-6-[2-(4-trifluoromethyl-benzyloxy)-benzyloxy]-benzo[b]thiophen-3-yl}-acetic acid methyl ester
CID 20770845
Ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate
CID 67575774
Ethyl 2-[6-[[2-methyl-4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-3-yl]acetate
CID 89775385
7,9-Dimethyl-3-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3,4-dihydropyrano[4,3-b][1]benzofuran-1-one
CID 90196430
[2-Methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] acetate
CID 90908129
[2-Methyl-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzofuran-2-yl]heptylsulfanyl]phenyl] butanoate
CID 91156647
7,9-Dimethyl-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]pyrano[4,3-b][1]benzofuran-1-one
CID 117888486
7-methyl-9-[(E)-prop-1-enyl]-3-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]pyrano[4,3-b][1]benzofuran-1-one
CID 117888908
3,3,4,4,5,5,6,6-Octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol
CID 135305505
3-Butylsulfanyl-7-(4-ethoxycyclohexyl)-1,2,8,9-tetrafluorodibenzofuran
CID 140909183
1,2,8,9-Tetrafluoro-3-pentylsulfanyl-7-propyldibenzofuran
CID 140909199

Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 146390749) is [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1.
What is the InChIKey of [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
The InChIKey is NTDWNKXVCGHNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F9O5S/c1-4-5-6-7-20-8-11-23(24(16-20)30(36,37)38)26-17-21-9-10-22(18-25(21)43-26)46-15-13-29(34,35)45-31(39,40)44-28(32,33)12-14-42-27(41)19(2)3/h8-11,16-18H,2,4-7,12-15H2,1,3H3.
What are the key properties of [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?
[3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 686.63 g/mol, XLogP of 10.61, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).