2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid

C21H17BrO3 — CID 22682634

IUPAC2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COc2ccc(-c3ccccc3)cc2Br)cc1
InChIInChI=1S/C21H17BrO3/c22-19-13-18(17-4-2-1-3-5-17)10-11-20(19)25-14-16-8-6-15(7-9-16)12-21(23)24/h1-11,13H,12,14H2,(H,23,24)
InChIKeyZEIZEWLFNUNUDA-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.32
Rot. Bonds6

About 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid

2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid (PubChem CID 22682634) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid
PubChem CID22682634
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(COc2ccc(-c3ccccc3)cc2Br)cc1
InChIInChI=1S/C21H17BrO3/c22-19-13-18(17-4-2-1-3-5-17)10-11-20(19)25-14-16-8-6-15(7-9-16)12-21(23)24/h1-11,13H,12,14H2,(H,23,24)
InChIKeyZEIZEWLFNUNUDA-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 22687808
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
5-phenyl-2-phenylmethoxyphenol
CID 11994792
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
2-(2-fluoro-5-phenyl-3-phenylmethoxyphenyl)acetic acid
CID 174526081
N-benzyl-4-[2-[2-(2-bromo-4-phenylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 4960797
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
CID 7022682
1-(azetidin-1-yl)-2-(3-bromo-4-phenylmethoxyphenyl)ethanone
CID 155798182
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid (CID 22682634) is 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(COc2ccc(-c3ccccc3)cc2Br)cc1.
What is the InChIKey of 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid?
The InChIKey is ZEIZEWLFNUNUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-19-13-18(17-4-2-1-3-5-17)10-11-20(19)25-14-16-8-6-15(7-9-16)12-21(23)24/h1-11,13H,12,14H2,(H,23,24).
What are the key properties of 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid?
2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid has a molecular weight of 397.27 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 22682634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).