2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid

C21H20F2O4 — CID 46836341

IUPAC2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)Cc2cccc(COc3c(F)cc(C4CC4C(=O)O)cc3F)c2O1
InChIInChI=1S/C21H20F2O4/c1-21(2)9-11-4-3-5-12(18(11)27-21)10-26-19-16(22)6-13(7-17(19)23)14-8-15(14)20(24)25/h3-7,14-15H,8-10H2,1-2H3,(H,24,25)
InChIKeyQLFFXOGYLPGIRB-UHFFFAOYSA-N
MW374.38 g/mol
LogP4.45
Rot. Bonds5

About 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid

2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 46836341) has the molecular formula C21H20F2O4 and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID46836341
Molecular FormulaC21H20F2O4
Molecular Weight374.38 g/mol
Exact Mass374.13
IUPAC Name2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)Cc2cccc(COc3c(F)cc(C4CC4C(=O)O)cc3F)c2O1
InChIInChI=1S/C21H20F2O4/c1-21(2)9-11-4-3-5-12(18(11)27-21)10-26-19-16(22)6-13(7-17(19)23)14-8-15(14)20(24)25/h3-7,14-15H,8-10H2,1-2H3,(H,24,25)
InChIKeyQLFFXOGYLPGIRB-UHFFFAOYSA-N
XLogP4.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid (CID 46836341) is 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid is CC1(C)Cc2cccc(COc3c(F)cc(C4CC4C(=O)O)cc3F)c2O1.
What is the InChIKey of 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QLFFXOGYLPGIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O4/c1-21(2)9-11-4-3-5-12(18(11)27-21)10-26-19-16(22)6-13(7-17(19)23)14-8-15(14)20(24)25/h3-7,14-15H,8-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid?
2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 374.38 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3,5-difluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 46836341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).