2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid

C22H21BrFNO4 — CID 175230302

IUPAC2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCc1coc2c(CN3CCC(F)C3)cc(Br)cc12
InChIInChI=1S/C22H21BrFNO4/c23-17-7-15(10-25-6-5-18(24)11-25)22-19(9-17)16(13-29-22)12-28-20-4-2-1-3-14(20)8-21(26)27/h1-4,7,9,13,18H,5-6,8,10-12H2,(H,26,27)
InChIKeyCRSAMTWBDIQSHP-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.95
Rot. Bonds7

About 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid (PubChem CID 175230302) has the molecular formula C22H21BrFNO4 and a molecular weight of 462.32 g/mol. Its IUPAC name is 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid
PubChem CID175230302
Molecular FormulaC22H21BrFNO4
Molecular Weight462.32 g/mol
Exact Mass461.06
IUPAC Name2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCc1coc2c(CN3CCC(F)C3)cc(Br)cc12
InChIInChI=1S/C22H21BrFNO4/c23-17-7-15(10-25-6-5-18(24)11-25)22-19(9-17)16(13-29-22)12-28-20-4-2-1-3-14(20)8-21(26)27/h1-4,7,9,13,18H,5-6,8,10-12H2,(H,26,27)
InChIKeyCRSAMTWBDIQSHP-UHFFFAOYSA-N
XLogP4.95
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 56915846
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
2-[2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77089620
2-[2-[(2-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460810
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
ethyl 2-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-g][1]benzofuran-3-yl]methoxy]phenyl]acetate
CID 156725298
2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid
CID 154468057
4-bromo-N-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]-2-ethyl-N-methylbenzenesulfonamide
CID 6735510
(3R)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 103917970
2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid
CID 175498607
2-[2-(2,4-dibromophenoxy)phenyl]acetic acid
CID 15581881

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid (CID 175230302) is 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OCc1coc2c(CN3CCC(F)C3)cc(Br)cc12.
What is the InChIKey of 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid?
The InChIKey is CRSAMTWBDIQSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFNO4/c23-17-7-15(10-25-6-5-18(24)11-25)22-19(9-17)16(13-29-22)12-28-20-4-2-1-3-14(20)8-21(26)27/h1-4,7,9,13,18H,5-6,8,10-12H2,(H,26,27).
What are the key properties of 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid?
2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 462.32 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 175230302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).