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

C24H25F2NO3S — CID 146390715

IUPAC[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C24H25F2NO3S/c1-17(2)23(28)29-12-4-9-24(25,26)10-5-13-31-20-8-7-18-14-21(30-22(18)15-20)19-6-3-11-27-16-19/h3,6-8,11,14-16H,1,4-5,9-10,12-13H2,2H3
InChIKeyOQICKCXHFLAQHV-UHFFFAOYSA-N
MW445.53 g/mol
LogP6.90
Rot. Bonds11

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

[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate (PubChem CID 146390715) has the molecular formula C24H25F2NO3S and a molecular weight of 445.53 g/mol. Its IUPAC name is [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate
PubChem CID146390715
Molecular FormulaC24H25F2NO3S
Molecular Weight445.53 g/mol
Exact Mass445.15
IUPAC Name[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C24H25F2NO3S/c1-17(2)23(28)29-12-4-9-24(25,26)10-5-13-31-20-8-7-18-14-21(30-22(18)15-20)19-6-3-11-27-16-19/h3,6-8,11,14-16H,1,4-5,9-10,12-13H2,2H3
InChIKeyOQICKCXHFLAQHV-UHFFFAOYSA-N
XLogP6.90
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.90
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] 2-methylprop-2-enoate?
The IUPAC name of [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate (CID 146390715) is [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate is C=C(C)C(=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] 2-methylprop-2-enoate?
The InChIKey is OQICKCXHFLAQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO3S/c1-17(2)23(28)29-12-4-9-24(25,26)10-5-13-31-20-8-7-18-14-21(30-22(18)15-20)19-6-3-11-27-16-19/h3,6-8,11,14-16H,1,4-5,9-10,12-13H2,2H3.
What are the key properties of [4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate?
[4,4-difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate has a molecular weight of 445.53 g/mol, XLogP of 6.90, 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] 2-methylprop-2-enoate is sourced from PubChem (CID 146390715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).