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

C20H19ClF2O4 — CID 121447342

IUPAC4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
SMILESCC1(C)Cc2cc(Cl)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2O1
InChIInChI=1S/C20H19ClF2O4/c1-20(2)10-12-6-13(21)9-14(18(12)27-20)11-7-15(22)19(16(23)8-11)26-5-3-4-17(24)25/h6-9H,3-5,10H2,1-2H3,(H,24,25)
InChIKeyUSNOIORSNOBTNX-UHFFFAOYSA-N
MW396.82 g/mol
LogP5.24
Rot. Bonds6

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

4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447342) has the molecular formula C20H19ClF2O4 and a molecular weight of 396.82 g/mol. Its IUPAC name is 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
PubChem CID121447342
Molecular FormulaC20H19ClF2O4
Molecular Weight396.82 g/mol
Exact Mass396.09
IUPAC Name4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
SMILESCC1(C)Cc2cc(Cl)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2O1
InChIInChI=1S/C20H19ClF2O4/c1-20(2)10-12-6-13(21)9-14(18(12)27-20)11-7-15(22)19(16(23)8-11)26-5-3-4-17(24)25/h6-9H,3-5,10H2,1-2H3,(H,24,25)
InChIKeyUSNOIORSNOBTNX-UHFFFAOYSA-N
XLogP5.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.82
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid with MolForge

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Related Compounds

6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11280986
6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 51003556
4-(4-Chloro-2-cyclohexylphenoxy)butanoic acid
CID 43169594
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
CID 134132142
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
CID 134136175
4-[4-(2-Chloro-5-ethoxyphenyl)phenoxy]butanoic acid
CID 134141270
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid
CID 134146021
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
CID 134150245
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid
CID 134155277
3-[4-[(3-Chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137643339
4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447141
4-[4-(5-Chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447158

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid (CID 121447342) is 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid is CC1(C)Cc2cc(Cl)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2O1.
What is the InChIKey of 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is USNOIORSNOBTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2O4/c1-20(2)10-12-6-13(21)9-14(18(12)27-20)11-7-15(22)19(16(23)8-11)26-5-3-4-17(24)25/h6-9H,3-5,10H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 396.82 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).