[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate

C23H23F2NO3S — CID 146390717

IUPAC[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C23H23F2NO3S/c1-2-22(27)28-12-4-9-23(24,25)10-5-13-30-19-8-7-17-14-20(29-21(17)15-19)18-6-3-11-26-16-18/h2-3,6-8,11,14-16H,1,4-5,9-10,12-13H2
InChIKeyAXFRYTSGBQMNHM-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.51
Rot. Bonds11

About [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate

[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate (PubChem CID 146390717) has the molecular formula C23H23F2NO3S and a molecular weight of 431.50 g/mol. Its IUPAC name is [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate
PubChem CID146390717
Molecular FormulaC23H23F2NO3S
Molecular Weight431.50 g/mol
Exact Mass431.14
IUPAC Name[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C23H23F2NO3S/c1-2-22(27)28-12-4-9-23(24,25)10-5-13-30-19-8-7-17-14-20(29-21(17)15-19)18-6-3-11-26-16-18/h2-3,6-8,11,14-16H,1,4-5,9-10,12-13H2
InChIKeyAXFRYTSGBQMNHM-UHFFFAOYSA-N
XLogP6.51
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate?
The IUPAC name of [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate (CID 146390717) is [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate.
What is the SMILES notation for [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate?
The canonical SMILES for [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3cccnc3)oc2c1.
What is the InChIKey of [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate?
The InChIKey is AXFRYTSGBQMNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3S/c1-2-22(27)28-12-4-9-23(24,25)10-5-13-30-19-8-7-17-14-20(29-21(17)15-19)18-6-3-11-26-16-18/h2-3,6-8,11,14-16H,1,4-5,9-10,12-13H2.
What are the key properties of [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate?
[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate has a molecular weight of 431.50 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate is sourced from PubChem (CID 146390717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).