3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid

C20H20O7S — CID 141202506

IUPAC3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid
SMILESCOc1ccc(-c2oc3ccc(CCC(=O)O)cc3c2S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H20O7S/c1-25-16-8-6-13(11-17(16)26-2)19-20(28(3,23)24)14-10-12(5-9-18(21)22)4-7-15(14)27-19/h4,6-8,10-11H,5,9H2,1-3H3,(H,21,22)
InChIKeyGIMSIPIGPICMBO-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.54
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid

3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid (PubChem CID 141202506) has the molecular formula C20H20O7S and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid
PubChem CID141202506
Molecular FormulaC20H20O7S
Molecular Weight404.44 g/mol
Exact Mass404.09
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid
SMILESCOc1ccc(-c2oc3ccc(CCC(=O)O)cc3c2S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H20O7S/c1-25-16-8-6-13(11-17(16)26-2)19-20(28(3,23)24)14-10-12(5-9-18(21)22)4-7-15(14)27-19/h4,6-8,10-11H,5,9H2,1-3H3,(H,21,22)
InChIKeyGIMSIPIGPICMBO-UHFFFAOYSA-N
XLogP3.54
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58427526
3-dibenzofuran-2-ylpropanoic acid
CID 2728916
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
2-methoxy-4-[5-(2-methoxyethyl)-3-methylsulfanyl-1-benzofuran-2-yl]phenol
CID 24946152
3-(3,4-dimethoxyphenyl)-2-methoxybenzo[f]chromen-1-one
CID 73346146
2-[3-methoxy-4-(methoxymethoxy)phenyl]-5-(3-methoxypropyl)-3-methylsulfanyl-1-benzofuran
CID 24946510
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
2-(3,4-dimethoxyphenyl)-3-phenylchromen-4-one
CID 140540725
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240137
3-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]propanoic acid
CID 94771142
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid (CID 141202506) is 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid is COc1ccc(-c2oc3ccc(CCC(=O)O)cc3c2S(C)(=O)=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid?
The InChIKey is GIMSIPIGPICMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O7S/c1-25-16-8-6-13(11-17(16)26-2)19-20(28(3,23)24)14-10-12(5-9-18(21)22)4-7-15(14)27-19/h4,6-8,10-11H,5,9H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid?
3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid has a molecular weight of 404.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-3-methylsulfonyl-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 141202506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).