2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid

C22H23NO6 — CID 141398778

IUPAC2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)c(-c3ccc(OCCN4CCCC4)cc3O)oc2c1
InChIInChI=1S/C22H23NO6/c1-27-14-4-7-17-19(13-14)29-21(20(17)22(25)26)16-6-5-15(12-18(16)24)28-11-10-23-8-2-3-9-23/h4-7,12-13,24H,2-3,8-11H2,1H3,(H,25,26)
InChIKeyYENYANDRTKMTMJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.99
Rot. Bonds7

About 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid

2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid (PubChem CID 141398778) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid
PubChem CID141398778
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)c(-c3ccc(OCCN4CCCC4)cc3O)oc2c1
InChIInChI=1S/C22H23NO6/c1-27-14-4-7-17-19(13-14)29-21(20(17)22(25)26)16-6-5-15(12-18(16)24)28-11-10-23-8-2-3-9-23/h4-7,12-13,24H,2-3,8-11H2,1H3,(H,25,26)
InChIKeyYENYANDRTKMTMJ-UHFFFAOYSA-N
XLogP3.99
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[3-(6-methoxy-2-phenyl-1-benzofuran-3-yl)-4-methylphenoxy]ethyl]piperidine;hydrochloride
CID 67634824
1-[2-[7-[2-(azetidin-1-yl)ethoxy]dibenzofuran-3-yl]oxyethyl]azetidine
CID 57439372
7-methoxy-3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 15547179
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110
2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-(5-piperidin-1-ylpentoxy)phenol
CID 135950334
2-(4-hydroxyphenyl)-3-[1-[4-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1-benzofuran-6-ol
CID 15337706
1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one
CID 30266
2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid
CID 58877996
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
[2-(2-ethyl-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19600498
2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenol
CID 137228389

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid (CID 141398778) is 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid is COc1ccc2c(C(=O)O)c(-c3ccc(OCCN4CCCC4)cc3O)oc2c1.
What is the InChIKey of 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid?
The InChIKey is YENYANDRTKMTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-27-14-4-7-17-19(13-14)29-21(20(17)22(25)26)16-6-5-15(12-18(16)24)28-11-10-23-8-2-3-9-23/h4-7,12-13,24H,2-3,8-11H2,1H3,(H,25,26).
What are the key properties of 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid?
2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 141398778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).