[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate

C27H31F2NO3S — CID 146390716

IUPAC[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1
InChIInChI=1S/C27H31F2NO3S/c1-4-20-10-12-22(23(5-2)30-20)25-17-19-9-11-21(18-24(19)33-25)34-16-8-14-27(28,29)13-7-15-32-26(31)6-3/h6,9-12,17-18H,3-5,7-8,13-16H2,1-2H3
InChIKeyXBDJVMLJMAMPDA-UHFFFAOYSA-N
MW487.61 g/mol
LogP7.64
Rot. Bonds13

About [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate

[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 146390716) has the molecular formula C27H31F2NO3S and a molecular weight of 487.61 g/mol. Its IUPAC name is [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

Compound Name[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
PubChem CID146390716
Molecular FormulaC27H31F2NO3S
Molecular Weight487.61 g/mol
Exact Mass487.20
IUPAC Name[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1
InChIInChI=1S/C27H31F2NO3S/c1-4-20-10-12-22(23(5-2)30-20)25-17-19-9-11-21(18-24(19)33-25)34-16-8-14-27(28,29)13-7-15-32-26(31)6-3/h6,9-12,17-18H,3-5,7-8,13-16H2,1-2H3
InChIKeyXBDJVMLJMAMPDA-UHFFFAOYSA-N
XLogP7.64
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 57.64
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 [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate?
The IUPAC name of [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate (CID 146390716) is [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate.
What is the SMILES notation for [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate?
The canonical SMILES for [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1.
What is the InChIKey of [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate?
The InChIKey is XBDJVMLJMAMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO3S/c1-4-20-10-12-22(23(5-2)30-20)25-17-19-9-11-21(18-24(19)33-25)34-16-8-14-27(28,29)13-7-15-32-26(31)6-3/h6,9-12,17-18H,3-5,7-8,13-16H2,1-2H3.
What are the key properties of [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate?
[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 487.61 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 146390716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).