6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran

C27H27FO6S — CID 123185443

IUPAC6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran
SMILESCOCCC1COc2cc(OC3CCc4c(Oc5ccc(S(C)(=O)=O)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C27H27FO6S/c1-31-14-13-17-16-32-26-15-19(5-8-21(17)26)34-25-11-9-22-24(12-10-23(28)27(22)25)33-18-3-6-20(7-4-18)35(2,29)30/h3-8,10,12,15,17,25H,9,11,13-14,16H2,1-2H3
InChIKeyHUCPOERXCPVNDH-UHFFFAOYSA-N
MW498.57 g/mol
LogP5.60
Rot. Bonds8

About 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran

6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran (PubChem CID 123185443) has the molecular formula C27H27FO6S and a molecular weight of 498.57 g/mol. Its IUPAC name is 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran
PubChem CID123185443
Molecular FormulaC27H27FO6S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran
SMILESCOCCC1COc2cc(OC3CCc4c(Oc5ccc(S(C)(=O)=O)cc5)ccc(F)c43)ccc21
InChIInChI=1S/C27H27FO6S/c1-31-14-13-17-16-32-26-15-19(5-8-21(17)26)34-25-11-9-22-24(12-10-23(28)27(22)25)33-18-3-6-20(7-4-18)35(2,29)30/h3-8,10,12,15,17,25H,9,11,13-14,16H2,1-2H3
InChIKeyHUCPOERXCPVNDH-UHFFFAOYSA-N
XLogP5.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran (CID 123185443) is 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran is COCCC1COc2cc(OC3CCc4c(Oc5ccc(S(C)(=O)=O)cc5)ccc(F)c43)ccc21.
What is the InChIKey of 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is HUCPOERXCPVNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO6S/c1-31-14-13-17-16-32-26-15-19(5-8-21(17)26)34-25-11-9-22-24(12-10-23(28)27(22)25)33-18-3-6-20(7-4-18)35(2,29)30/h3-8,10,12,15,17,25H,9,11,13-14,16H2,1-2H3.
What are the key properties of 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran?
6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 498.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-fluoro-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-3-(2-methoxyethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 123185443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).