[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

C27H27F6NO5S — CID 146390605

IUPAC[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-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(CC)nc3CC)oc2c1
InChIInChI=1S/C27H27F6NO5S/c1-4-18-8-10-20(21(5-2)34-18)23-15-17-7-9-19(16-22(17)37-23)40-14-12-26(30,31)39-27(32,33)38-25(28,29)11-13-36-24(35)6-3/h6-10,15-16H,3-5,11-14H2,1-2H3
InChIKeyKSVCLAHOQDMXNO-UHFFFAOYSA-N
MW591.57 g/mol
LogP7.99
Rot. Bonds15

About [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (PubChem CID 146390605) has the molecular formula C27H27F6NO5S and a molecular weight of 591.57 g/mol. Its IUPAC name is [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
PubChem CID146390605
Molecular FormulaC27H27F6NO5S
Molecular Weight591.57 g/mol
Exact Mass591.15
IUPAC Name[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-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(CC)nc3CC)oc2c1
InChIInChI=1S/C27H27F6NO5S/c1-4-18-8-10-20(21(5-2)34-18)23-15-17-7-9-19(16-22(17)37-23)40-14-12-26(30,31)39-27(32,33)38-25(28,29)11-13-36-24(35)6-3/h6-10,15-16H,3-5,11-14H2,1-2H3
InChIKeyKSVCLAHOQDMXNO-UHFFFAOYSA-N
XLogP7.99
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The IUPAC name of [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (CID 146390605) is [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.
What is the SMILES notation for [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The canonical SMILES for [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-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(CC)nc3CC)oc2c1.
What is the InChIKey of [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The InChIKey is KSVCLAHOQDMXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6NO5S/c1-4-18-8-10-20(21(5-2)34-18)23-15-17-7-9-19(16-22(17)37-23)40-14-12-26(30,31)39-27(32,33)38-25(28,29)11-13-36-24(35)6-3/h6-10,15-16H,3-5,11-14H2,1-2H3.
What are the key properties of [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
[3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate has a molecular weight of 591.57 g/mol, XLogP of 7.99, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is sourced from PubChem (CID 146390605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).