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

C21H19ClF2O3 — CID 121447117

IUPAC5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
SMILESCc1cc2cc(Cl)cc(-c3cc(F)c(C(C)CCCC(=O)O)c(F)c3)c2o1
InChIInChI=1S/C21H19ClF2O3/c1-11(4-3-5-19(25)26)20-17(23)8-13(9-18(20)24)16-10-15(22)7-14-6-12(2)27-21(14)16/h6-11H,3-5H2,1-2H3,(H,25,26)
InChIKeyUYMOUBOQSJEKIO-UHFFFAOYSA-N
MW392.83 g/mol
LogP6.70
Rot. Bonds6

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

5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid (PubChem CID 121447117) has the molecular formula C21H19ClF2O3 and a molecular weight of 392.83 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
PubChem CID121447117
Molecular FormulaC21H19ClF2O3
Molecular Weight392.83 g/mol
Exact Mass392.10
IUPAC Name5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
SMILESCc1cc2cc(Cl)cc(-c3cc(F)c(C(C)CCCC(=O)O)c(F)c3)c2o1
InChIInChI=1S/C21H19ClF2O3/c1-11(4-3-5-19(25)26)20-17(23)8-13(9-18(20)24)16-10-15(22)7-14-6-12(2)27-21(14)16/h6-11H,3-5H2,1-2H3,(H,25,26)
InChIKeyUYMOUBOQSJEKIO-UHFFFAOYSA-N
XLogP6.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.83
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
CID 158208485
3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid
CID 58566370
5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121447306
5-(5-chloro-2-methoxy-3-methylphenyl)hexanoic acid
CID 112512992
4-(4-chloro-2,6-difluorophenyl)butanoic acid
CID 117341296
5-(3,4-difluorophenyl)-6-methylheptanoic acid
CID 112512690
4-(2,6-difluorophenyl)pentanoic acid
CID 135358255
5-[(4-chloro-2-fluorophenyl)sulfonylamino]hexanoic acid
CID 82845347
(5R)-5-amino-5-(2,4,6-trifluorophenyl)pentanoic acid
CID 28931216
5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
CID 116937894
5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
CID 107368743
5-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 82848581

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of 5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid (CID 121447117) is 5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for 5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for 5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid is Cc1cc2cc(Cl)cc(-c3cc(F)c(C(C)CCCC(=O)O)c(F)c3)c2o1.
What is the InChIKey of 5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The InChIKey is UYMOUBOQSJEKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2O3/c1-11(4-3-5-19(25)26)20-17(23)8-13(9-18(20)24)16-10-15(22)7-14-6-12(2)27-21(14)16/h6-11H,3-5H2,1-2H3,(H,25,26).
What are the key properties of 5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid has a molecular weight of 392.83 g/mol, XLogP of 6.70, 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-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 121447117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).