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

C20H20F2O4 — CID 121447141

IUPAC4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
SMILESCC1(C)Cc2cccc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2O1
InChIInChI=1S/C20H20F2O4/c1-20(2)11-12-5-3-6-14(18(12)26-20)13-9-15(21)19(16(22)10-13)25-8-4-7-17(23)24/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,23,24)
InChIKeyRTSAYGMFTAFLJM-UHFFFAOYSA-N
MW362.37 g/mol
LogP4.59
Rot. Bonds6

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

4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447141) has the molecular formula C20H20F2O4 and a molecular weight of 362.37 g/mol. Its IUPAC name is 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
PubChem CID121447141
Molecular FormulaC20H20F2O4
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Name4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
SMILESCC1(C)Cc2cccc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2O1
InChIInChI=1S/C20H20F2O4/c1-20(2)11-12-5-3-6-14(18(12)26-20)13-9-15(21)19(16(22)10-13)25-8-4-7-17(23)24/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,23,24)
InChIKeyRTSAYGMFTAFLJM-UHFFFAOYSA-N
XLogP4.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid (CID 121447141) is 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid is CC1(C)Cc2cccc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2O1.
What is the InChIKey of 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is RTSAYGMFTAFLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O4/c1-20(2)11-12-5-3-6-14(18(12)26-20)13-9-15(21)19(16(22)10-13)25-8-4-7-17(23)24/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 362.37 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).