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

C24H21F6NO5S — CID 146390608

IUPAC[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C24H21F6NO5S/c1-15(2)21(32)33-10-7-22(25,26)35-24(29,30)36-23(27,28)8-11-37-18-6-5-16-12-19(34-20(16)13-18)17-4-3-9-31-14-17/h3-6,9,12-14H,1,7-8,10-11H2,2H3
InChIKeyTXBYOTSUZQSMKP-UHFFFAOYSA-N
MW549.49 g/mol
LogP7.26
Rot. Bonds13

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

[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 146390608) has the molecular formula C24H21F6NO5S and a molecular weight of 549.49 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] 2-methylprop-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] 2-methylprop-2-enoate
PubChem CID146390608
Molecular FormulaC24H21F6NO5S
Molecular Weight549.49 g/mol
Exact Mass549.10
IUPAC Name[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C24H21F6NO5S/c1-15(2)21(32)33-10-7-22(25,26)35-24(29,30)36-23(27,28)8-11-37-18-6-5-16-12-19(34-20(16)13-18)17-4-3-9-31-14-17/h3-6,9,12-14H,1,7-8,10-11H2,2H3
InChIKeyTXBYOTSUZQSMKP-UHFFFAOYSA-N
XLogP7.26
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 57.26
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-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate with MolForge

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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] 2-methylprop-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] 2-methylprop-2-enoate (CID 146390608) is [3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-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] 2-methylprop-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] 2-methylprop-2-enoate is C=C(C)C(=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] 2-methylprop-2-enoate?
The InChIKey is TXBYOTSUZQSMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO5S/c1-15(2)21(32)33-10-7-22(25,26)35-24(29,30)36-23(27,28)8-11-37-18-6-5-16-12-19(34-20(16)13-18)17-4-3-9-31-14-17/h3-6,9,12-14H,1,7-8,10-11H2,2H3.
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] 2-methylprop-2-enoate?
[3-[[1,1-difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 549.49 g/mol, XLogP of 7.26, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 146390608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).