[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate

C29H30F6O3S — CID 146390869

IUPAC[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F
InChIInChI=1S/C29H30F6O3S/c1-5-6-7-8-19-9-12-22(23(13-19)28(30,31)32)25-14-20-10-11-21(15-24(20)38-25)39-17-27(4,29(33,34)35)16-37-26(36)18(2)3/h9-15H,2,5-8,16-17H2,1,3-4H3
InChIKeyMUYPRLYBPLGLQH-UHFFFAOYSA-N
MW572.61 g/mol
LogP9.63
Rot. Bonds11

About [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate

[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate (PubChem CID 146390869) has the molecular formula C29H30F6O3S and a molecular weight of 572.61 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
PubChem CID146390869
Molecular FormulaC29H30F6O3S
Molecular Weight572.61 g/mol
Exact Mass572.18
IUPAC Name[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F
InChIInChI=1S/C29H30F6O3S/c1-5-6-7-8-19-9-12-22(23(13-19)28(30,31)32)25-14-20-10-11-21(15-24(20)38-25)39-17-27(4,29(33,34)35)16-37-26(36)18(2)3/h9-15H,2,5-8,16-17H2,1,3-4H3
InChIKeyMUYPRLYBPLGLQH-UHFFFAOYSA-N
XLogP9.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate (CID 146390869) is [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate?
The InChIKey is MUYPRLYBPLGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6O3S/c1-5-6-7-8-19-9-12-22(23(13-19)28(30,31)32)25-14-20-10-11-21(15-24(20)38-25)39-17-27(4,29(33,34)35)16-37-26(36)18(2)3/h9-15H,2,5-8,16-17H2,1,3-4H3.
What are the key properties of [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate?
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate has a molecular weight of 572.61 g/mol, XLogP of 9.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).