ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate

C21H21FO3S — CID 67575774

IUPACethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CSc1ccc(-c2cc3ccccc3o2)c(F)c1
InChIInChI=1S/C21H21FO3S/c1-4-24-20(23)21(2,3)13-26-15-9-10-16(17(22)12-15)19-11-14-7-5-6-8-18(14)25-19/h5-12H,4,13H2,1-3H3
InChIKeyMCNFHPMRAQBZEE-UHFFFAOYSA-N
MW372.46 g/mol
LogP5.92
Rot. Bonds6

About ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate

ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate (PubChem CID 67575774) has the molecular formula C21H21FO3S and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate
PubChem CID67575774
Molecular FormulaC21H21FO3S
Molecular Weight372.46 g/mol
Exact Mass372.12
IUPAC Nameethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CSc1ccc(-c2cc3ccccc3o2)c(F)c1
InChIInChI=1S/C21H21FO3S/c1-4-24-20(23)21(2,3)13-26-15-9-10-16(17(22)12-15)19-11-14-7-5-6-8-18(14)25-19/h5-12H,4,13H2,1-3H3
InChIKeyMCNFHPMRAQBZEE-UHFFFAOYSA-N
XLogP5.92
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate (CID 67575774) is ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)CSc1ccc(-c2cc3ccccc3o2)c(F)c1.
What is the InChIKey of ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate?
The InChIKey is MCNFHPMRAQBZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO3S/c1-4-24-20(23)21(2,3)13-26-15-9-10-16(17(22)12-15)19-11-14-7-5-6-8-18(14)25-19/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate?
ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate has a molecular weight of 372.46 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1-benzofuran-2-yl)-3-fluorophenyl]sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 67575774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).