[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

C23H19F6NO5S — CID 146390607

IUPAC[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C23H19F6NO5S/c1-2-20(31)32-10-7-21(24,25)34-23(28,29)35-22(26,27)8-11-36-17-6-5-15-12-18(33-19(15)13-17)16-4-3-9-30-14-16/h2-6,9,12-14H,1,7-8,10-11H2
InChIKeyXPCRRJLEPPVGDX-UHFFFAOYSA-N
MW535.46 g/mol
LogP6.87
Rot. Bonds13

About [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate

[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (PubChem CID 146390607) has the molecular formula C23H19F6NO5S and a molecular weight of 535.46 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
PubChem CID146390607
Molecular FormulaC23H19F6NO5S
Molecular Weight535.46 g/mol
Exact Mass535.09
IUPAC Name[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C23H19F6NO5S/c1-2-20(31)32-10-7-21(24,25)34-23(28,29)35-22(26,27)8-11-36-17-6-5-15-12-18(33-19(15)13-17)16-4-3-9-30-14-16/h2-6,9,12-14H,1,7-8,10-11H2
InChIKeyXPCRRJLEPPVGDX-UHFFFAOYSA-N
XLogP6.87
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 56.87
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The IUPAC name of [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate (CID 146390607) is [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate.
What is the SMILES notation for [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The canonical SMILES for [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3cccnc3)oc2c1.
What is the InChIKey of [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
The InChIKey is XPCRRJLEPPVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6NO5S/c1-2-20(31)32-10-7-21(24,25)34-23(28,29)35-22(26,27)8-11-36-17-6-5-15-12-18(33-19(15)13-17)16-4-3-9-30-14-16/h2-6,9,12-14H,1,7-8,10-11H2.
What are the key properties of [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate?
[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate has a molecular weight of 535.46 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate is sourced from PubChem (CID 146390607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).