6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran

C27H27FO5S — CID 141318546

IUPAC6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3occc3cc2F)c1
InChIInChI=1S/C27H27FO5S/c1-18-12-23(31-9-5-11-34(3,29)30)13-19(2)27(18)22-7-4-6-20(14-22)17-33-26-16-25-21(8-10-32-25)15-24(26)28/h4,6-8,10,12-16H,5,9,11,17H2,1-3H3
InChIKeyAYKFOZRJJLCEIX-UHFFFAOYSA-N
MW482.57 g/mol
LogP6.25
Rot. Bonds9

About 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran

6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran (PubChem CID 141318546) has the molecular formula C27H27FO5S and a molecular weight of 482.57 g/mol. Its IUPAC name is 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran.

Molecular Properties

Compound Name6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran
PubChem CID141318546
Molecular FormulaC27H27FO5S
Molecular Weight482.57 g/mol
Exact Mass482.16
IUPAC Name6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3occc3cc2F)c1
InChIInChI=1S/C27H27FO5S/c1-18-12-23(31-9-5-11-34(3,29)30)13-19(2)27(18)22-7-4-6-20(14-22)17-33-26-16-25-21(8-10-32-25)15-24(26)28/h4,6-8,10,12-16H,5,9,11,17H2,1-3H3
InChIKeyAYKFOZRJJLCEIX-UHFFFAOYSA-N
XLogP6.25
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran?
The IUPAC name of 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran (CID 141318546) is 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran.
What is the SMILES notation for 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran?
The canonical SMILES for 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3occc3cc2F)c1.
What is the InChIKey of 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran?
The InChIKey is AYKFOZRJJLCEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO5S/c1-18-12-23(31-9-5-11-34(3,29)30)13-19(2)27(18)22-7-4-6-20(14-22)17-33-26-16-25-21(8-10-32-25)15-24(26)28/h4,6-8,10,12-16H,5,9,11,17H2,1-3H3.
What are the key properties of 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran?
6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran has a molecular weight of 482.57 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran is sourced from PubChem (CID 141318546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).