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

C32H40F2O3S — CID 146390707

IUPAC[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C32H40F2O3S/c1-5-7-8-11-24-12-15-28(25(6-2)20-24)30-21-26-13-14-27(22-29(26)37-30)38-19-10-17-32(33,34)16-9-18-36-31(35)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3
InChIKeyDNUBGFDDZUQJFR-UHFFFAOYSA-N
MW542.73 g/mol
LogP9.80
Rot. Bonds16

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

[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate (PubChem CID 146390707) has the molecular formula C32H40F2O3S and a molecular weight of 542.73 g/mol. Its IUPAC name is [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate
PubChem CID146390707
Molecular FormulaC32H40F2O3S
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC Name[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C32H40F2O3S/c1-5-7-8-11-24-12-15-28(25(6-2)20-24)30-21-26-13-14-27(22-29(26)37-30)38-19-10-17-32(33,34)16-9-18-36-31(35)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3
InChIKeyDNUBGFDDZUQJFR-UHFFFAOYSA-N
XLogP9.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 59.80
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] 2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The IUPAC name of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate (CID 146390707) is [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate is C=C(C)C(=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] 2-methylprop-2-enoate?
The InChIKey is DNUBGFDDZUQJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2O3S/c1-5-7-8-11-24-12-15-28(25(6-2)20-24)30-21-26-13-14-27(22-29(26)37-30)38-19-10-17-32(33,34)16-9-18-36-31(35)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3.
What are the key properties of [7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate?
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] 2-methylprop-2-enoate has a molecular weight of 542.73 g/mol, XLogP of 9.80, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 146390707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).