2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol

C24H22FNO3S — CID 89161613

IUPAC2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol
SMILESCc1cc2c(C)c(-c3ccc(Oc4ccc(F)cc4)cc3)oc2cc1N(S)CCO
InChIInChI=1S/C24H22FNO3S/c1-15-13-21-16(2)24(29-23(21)14-22(15)26(30)11-12-27)17-3-7-19(8-4-17)28-20-9-5-18(25)6-10-20/h3-10,13-14,27,30H,11-12H2,1-2H3
InChIKeyDEHKBLHCFNISHW-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.29
Rot. Bonds6

About 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol

2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol (PubChem CID 89161613) has the molecular formula C24H22FNO3S and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol.

Molecular Properties

Compound Name2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol
PubChem CID89161613
Molecular FormulaC24H22FNO3S
Molecular Weight423.51 g/mol
Exact Mass423.13
IUPAC Name2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol
SMILESCc1cc2c(C)c(-c3ccc(Oc4ccc(F)cc4)cc3)oc2cc1N(S)CCO
InChIInChI=1S/C24H22FNO3S/c1-15-13-21-16(2)24(29-23(21)14-22(15)26(30)11-12-27)17-3-7-19(8-4-17)28-20-9-5-18(25)6-10-20/h3-10,13-14,27,30H,11-12H2,1-2H3
InChIKeyDEHKBLHCFNISHW-UHFFFAOYSA-N
XLogP6.29
TPSA45.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol?
The IUPAC name of 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol (CID 89161613) is 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol.
What is the SMILES notation for 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol?
The canonical SMILES for 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol is Cc1cc2c(C)c(-c3ccc(Oc4ccc(F)cc4)cc3)oc2cc1N(S)CCO.
What is the InChIKey of 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol?
The InChIKey is DEHKBLHCFNISHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO3S/c1-15-13-21-16(2)24(29-23(21)14-22(15)26(30)11-12-27)17-3-7-19(8-4-17)28-20-9-5-18(25)6-10-20/h3-10,13-14,27,30H,11-12H2,1-2H3.
What are the key properties of 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol?
2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol has a molecular weight of 423.51 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-fluorophenoxy)phenyl]-3,5-dimethyl-1-benzofuran-6-yl]-sulfanylamino]ethanol is sourced from PubChem (CID 89161613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).