2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid

C22H24BrNO3 — CID 154468057

IUPAC2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid
SMILESCN1CCCC1C=Cc1cc(Br)cc(COc2ccccc2CC(=O)O)c1
InChIInChI=1S/C22H24BrNO3/c1-24-10-4-6-20(24)9-8-16-11-17(13-19(23)12-16)15-27-21-7-3-2-5-18(21)14-22(25)26/h2-3,5,7-9,11-13,20H,4,6,10,14-15H2,1H3,(H,25,26)
InChIKeyDIWYMIJFGLDJJZ-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.76
Rot. Bonds7

About 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid (PubChem CID 154468057) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid
PubChem CID154468057
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid
SMILESCN1CCCC1C=Cc1cc(Br)cc(COc2ccccc2CC(=O)O)c1
InChIInChI=1S/C22H24BrNO3/c1-24-10-4-6-20(24)9-8-16-11-17(13-19(23)12-16)15-27-21-7-3-2-5-18(21)14-22(25)26/h2-3,5,7-9,11-13,20H,4,6,10,14-15H2,1H3,(H,25,26)
InChIKeyDIWYMIJFGLDJJZ-UHFFFAOYSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
CID 121354476
2-[2-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]acetic acid
CID 80722668
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
3-[2-(1-methylpyrrolidin-2-yl)ethenyl]-5-phenylpyridine
CID 139948499
1-(4-cyclohexylpiperazin-1-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 18456376
2-[2-[(2,4,6-trimethylphenyl)methoxy]phenyl]acetic acid
CID 80722666
2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]acetic acid
CID 54464897
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
2-[2-[[5-bromo-7-[(3-fluoropyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]methoxy]phenyl]acetic acid
CID 175230302
2-[2-[(5-bromo-1-methylpyrazolo[3,4-b]pyridin-3-yl)methoxy]phenyl]acetic acid
CID 175498607
(Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid
CID 117267590

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid (CID 154468057) is 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid is CN1CCCC1C=Cc1cc(Br)cc(COc2ccccc2CC(=O)O)c1.
What is the InChIKey of 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid?
The InChIKey is DIWYMIJFGLDJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-24-10-4-6-20(24)9-8-16-11-17(13-19(23)12-16)15-27-21-7-3-2-5-18(21)14-22(25)26/h2-3,5,7-9,11-13,20H,4,6,10,14-15H2,1H3,(H,25,26).
What are the key properties of 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 430.34 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-bromo-5-[2-(1-methylpyrrolidin-2-yl)ethenyl]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 154468057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).