[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

C31H34F6O5S — CID 146390747

IUPAC[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C31H34F6O5S/c1-4-7-8-9-21-10-13-25(22(5-2)18-21)27-19-23-11-12-24(20-26(23)40-27)43-17-15-30(34,35)42-31(36,37)41-29(32,33)14-16-39-28(38)6-3/h6,10-13,18-20H,3-5,7-9,14-17H2,1-2H3
InChIKeyKYONHKCBRCTCTD-UHFFFAOYSA-N
MW632.66 g/mol
LogP9.77
Rot. Bonds18

About [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (PubChem CID 146390747) has the molecular formula C31H34F6O5S and a molecular weight of 632.66 g/mol. Its IUPAC name is [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
PubChem CID146390747
Molecular FormulaC31H34F6O5S
Molecular Weight632.66 g/mol
Exact Mass632.20
IUPAC Name[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1
InChIInChI=1S/C31H34F6O5S/c1-4-7-8-9-21-10-13-25(22(5-2)18-21)27-19-23-11-12-24(20-26(23)40-27)43-17-15-30(34,35)42-31(36,37)41-29(32,33)14-16-39-28(38)6-3/h6,10-13,18-20H,3-5,7-9,14-17H2,1-2H3
InChIKeyKYONHKCBRCTCTD-UHFFFAOYSA-N
XLogP9.77
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 59.77
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-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The IUPAC name of [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (CID 146390747) is [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.
What is the SMILES notation for [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The canonical SMILES for [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3ccc(CCCCC)cc3CC)oc2c1.
What is the InChIKey of [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The InChIKey is KYONHKCBRCTCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6O5S/c1-4-7-8-9-21-10-13-25(22(5-2)18-21)27-19-23-11-12-24(20-26(23)40-27)43-17-15-30(34,35)42-31(36,37)41-29(32,33)14-16-39-28(38)6-3/h6,10-13,18-20H,3-5,7-9,14-17H2,1-2H3.
What are the key properties of [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate has a molecular weight of 632.66 g/mol, XLogP of 9.77, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is sourced from PubChem (CID 146390747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).