2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H33F2NO7S — CID 123451689

IUPAC2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCC2CN(S(C)(=O)=O)C2)cc(C)c1-c1c(F)cc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H33F2NO7S/c1-17-8-22(40-15-19-13-35(14-19)43(3,38)39)9-18(2)30(17)32-24-6-7-27(31(24)25(33)12-26(32)34)42-21-4-5-23-20(10-29(36)37)16-41-28(23)11-21/h4-5,8-9,11-12,19-20,27H,6-7,10,13-16H2,1-3H3,(H,36,37)
InChIKeyGBARHWNFWGMTLP-UHFFFAOYSA-N
MW613.68 g/mol
LogP5.54
Rot. Bonds9

About 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123451689) has the molecular formula C32H33F2NO7S and a molecular weight of 613.68 g/mol. Its IUPAC name is 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123451689
Molecular FormulaC32H33F2NO7S
Molecular Weight613.68 g/mol
Exact Mass613.19
IUPAC Name2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(OCC2CN(S(C)(=O)=O)C2)cc(C)c1-c1c(F)cc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H33F2NO7S/c1-17-8-22(40-15-19-13-35(14-19)43(3,38)39)9-18(2)30(17)32-24-6-7-27(31(24)25(33)12-26(32)34)42-21-4-5-23-20(10-29(36)37)16-41-28(23)11-21/h4-5,8-9,11-12,19-20,27H,6-7,10,13-16H2,1-3H3,(H,36,37)
InChIKeyGBARHWNFWGMTLP-UHFFFAOYSA-N
XLogP5.54
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123451689) is 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCC2CN(S(C)(=O)=O)C2)cc(C)c1-c1c(F)cc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is GBARHWNFWGMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2NO7S/c1-17-8-22(40-15-19-13-35(14-19)43(3,38)39)9-18(2)30(17)32-24-6-7-27(31(24)25(33)12-26(32)34)42-21-4-5-23-20(10-29(36)37)16-41-28(23)11-21/h4-5,8-9,11-12,19-20,27H,6-7,10,13-16H2,1-3H3,(H,36,37).
What are the key properties of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 613.68 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[2,6-dimethyl-4-[(1-methylsulfonylazetidin-3-yl)methoxy]phenyl]-5,7-difluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123451689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).