[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate

C31H38F2O3S — CID 146390704

IUPAC[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C31H38F2O3S/c1-4-7-8-11-23-12-15-27(24(5-2)20-23)29-21-25-13-14-26(22-28(25)36-29)37-19-10-17-31(32,33)16-9-18-35-30(34)6-3/h6,12-15,20-22H,3-5,7-11,16-19H2,1-2H3
InChIKeySTRDSSLQRCPLPE-UHFFFAOYSA-N
MW528.71 g/mol
LogP9.41
Rot. Bonds16

About [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate

[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 146390704) has the molecular formula C31H38F2O3S and a molecular weight of 528.71 g/mol. Its IUPAC name is [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

Compound Name[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
PubChem CID146390704
Molecular FormulaC31H38F2O3S
Molecular Weight528.71 g/mol
Exact Mass528.25
IUPAC Name[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C31H38F2O3S/c1-4-7-8-11-23-12-15-27(24(5-2)20-23)29-21-25-13-14-26(22-28(25)36-29)37-19-10-17-31(32,33)16-9-18-35-30(34)6-3/h6,12-15,20-22H,3-5,7-11,16-19H2,1-2H3
InChIKeySTRDSSLQRCPLPE-UHFFFAOYSA-N
XLogP9.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 59.41
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'}

Analyze [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
CID 146390995
1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol
CID 153139364
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
CID 170022747
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
CID 146390909
[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262727
2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
CID 155265744
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467
[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262726
S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
CID 146390839
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate?
The IUPAC name of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate (CID 146390704) is [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate.
What is the SMILES notation for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate?
The canonical SMILES for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1.
What is the InChIKey of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate?
The InChIKey is STRDSSLQRCPLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2O3S/c1-4-7-8-11-23-12-15-27(24(5-2)20-23)29-21-25-13-14-26(22-28(25)36-29)37-19-10-17-31(32,33)16-9-18-35-30(34)6-3/h6,12-15,20-22H,3-5,7-11,16-19H2,1-2H3.
What are the key properties of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate?
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 528.71 g/mol, XLogP of 9.41, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 146390704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).