3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid

C20H18ClFO4 — CID 58566370

IUPAC3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCc1cc2cc(Cl)cc(COc3ccc(CC(C)C(=O)O)cc3F)c2o1
InChIInChI=1S/C20H18ClFO4/c1-11(20(23)24)5-13-3-4-18(17(22)7-13)25-10-15-9-16(21)8-14-6-12(2)26-19(14)15/h3-4,6-9,11H,5,10H2,1-2H3,(H,23,24)
InChIKeyRKKDYZPBWCLVKW-UHFFFAOYSA-N
MW376.81 g/mol
LogP5.38
Rot. Bonds6

About 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid

3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 58566370) has the molecular formula C20H18ClFO4 and a molecular weight of 376.81 g/mol. Its IUPAC name is 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid
PubChem CID58566370
Molecular FormulaC20H18ClFO4
Molecular Weight376.81 g/mol
Exact Mass376.09
IUPAC Name3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCc1cc2cc(Cl)cc(COc3ccc(CC(C)C(=O)O)cc3F)c2o1
InChIInChI=1S/C20H18ClFO4/c1-11(20(23)24)5-13-3-4-18(17(22)7-13)25-10-15-9-16(21)8-14-6-12(2)26-19(14)15/h3-4,6-9,11H,5,10H2,1-2H3,(H,23,24)
InChIKeyRKKDYZPBWCLVKW-UHFFFAOYSA-N
XLogP5.38
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.81
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[4-[(5-chloro-2-methylidene-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid
CID 89049263
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid
CID 91308247
3-[3,5-difluoro-4-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2-methylpropanoic acid
CID 59455543
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
3-[3-fluoro-4-[[2-(4-propan-2-ylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 23136502
5-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
CID 121447117
(5S)-5-benzyl-1-[(2R)-3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoyl]pyrrolidin-2-one
CID 58566459
3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
CID 115112870
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid (CID 58566370) is 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid is Cc1cc2cc(Cl)cc(COc3ccc(CC(C)C(=O)O)cc3F)c2o1.
What is the InChIKey of 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is RKKDYZPBWCLVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFO4/c1-11(20(23)24)5-13-3-4-18(17(22)7-13)25-10-15-9-16(21)8-14-6-12(2)26-19(14)15/h3-4,6-9,11H,5,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid?
3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 376.81 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58566370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).