[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C24H22F2O4S — CID 2479592

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H22F2O4S/c25-19-11-10-15(12-20(19)26)21(27)13-29-24(28)23-18(14-31-16-6-2-1-3-7-16)17-8-4-5-9-22(17)30-23/h4-5,8-12,16H,1-3,6-7,13-14H2
InChIKeyDYAIYLMYUJGYCT-UHFFFAOYSA-N
MW444.50 g/mol
LogP6.32
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 2479592) has the molecular formula C24H22F2O4S and a molecular weight of 444.50 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID2479592
Molecular FormulaC24H22F2O4S
Molecular Weight444.50 g/mol
Exact Mass444.12
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H22F2O4S/c25-19-11-10-15(12-20(19)26)21(27)13-29-24(28)23-18(14-31-16-6-2-1-3-7-16)17-8-4-5-9-22(17)30-23/h4-5,8-12,16H,1-3,6-7,13-14H2
InChIKeyDYAIYLMYUJGYCT-UHFFFAOYSA-N
XLogP6.32
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2483495
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8882741
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 4317210
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42972260
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 27027908
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3639528

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 2479592) is [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is DYAIYLMYUJGYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O4S/c25-19-11-10-15(12-20(19)26)21(27)13-29-24(28)23-18(14-31-16-6-2-1-3-7-16)17-8-4-5-9-22(17)30-23/h4-5,8-12,16H,1-3,6-7,13-14H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2479592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).