5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid

C22H23ClF2O3 — CID 121446979

IUPAC5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2cc(Cl)cc3c2OC(C)(C)C3)cc1F
InChIInChI=1S/C22H23ClF2O3/c1-12(5-4-6-19(26)27)20-17(24)8-13(9-18(20)25)16-10-15(23)7-14-11-22(2,3)28-21(14)16/h7-10,12H,4-6,11H2,1-3H3,(H,26,27)
InChIKeyMUIKNOBGUUGMND-UHFFFAOYSA-N
MW408.87 g/mol
LogP6.36
Rot. Bonds6

About 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid

5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid (PubChem CID 121446979) has the molecular formula C22H23ClF2O3 and a molecular weight of 408.87 g/mol. Its IUPAC name is 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
PubChem CID121446979
Molecular FormulaC22H23ClF2O3
Molecular Weight408.87 g/mol
Exact Mass408.13
IUPAC Name5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(-c2cc(Cl)cc3c2OC(C)(C)C3)cc1F
InChIInChI=1S/C22H23ClF2O3/c1-12(5-4-6-19(26)27)20-17(24)8-13(9-18(20)25)16-10-15(23)7-14-11-22(2,3)28-21(14)16/h7-10,12H,4-6,11H2,1-3H3,(H,26,27)
InChIKeyMUIKNOBGUUGMND-UHFFFAOYSA-N
XLogP6.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.87
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid (CID 121446979) is 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid is CC(CCCC(=O)O)c1c(F)cc(-c2cc(Cl)cc3c2OC(C)(C)C3)cc1F.
What is the InChIKey of 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The InChIKey is MUIKNOBGUUGMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2O3/c1-12(5-4-6-19(26)27)20-17(24)8-13(9-18(20)25)16-10-15(23)7-14-11-22(2,3)28-21(14)16/h7-10,12H,4-6,11H2,1-3H3,(H,26,27).
What are the key properties of 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid has a molecular weight of 408.87 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 121446979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).