2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid

C16H15BrO4 — CID 20986298

IUPAC2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid
SMILESCOc1cc(OCc2ccc(CC(=O)O)cc2)ccc1Br
InChIInChI=1S/C16H15BrO4/c1-20-15-9-13(6-7-14(15)17)21-10-12-4-2-11(3-5-12)8-16(18)19/h2-7,9H,8,10H2,1H3,(H,18,19)
InChIKeyHNGGDWYKDAUHLU-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.66
Rot. Bonds6

About 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid

2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid (PubChem CID 20986298) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid
PubChem CID20986298
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid
SMILESCOc1cc(OCc2ccc(CC(=O)O)cc2)ccc1Br
InChIInChI=1S/C16H15BrO4/c1-20-15-9-13(6-7-14(15)17)21-10-12-4-2-11(3-5-12)8-16(18)19/h2-7,9H,8,10H2,1H3,(H,18,19)
InChIKeyHNGGDWYKDAUHLU-UHFFFAOYSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 22687808
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2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
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2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
2-[3,5-dibromo-4-methoxy-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
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2-[4-(phenoxymethyl)phenyl]acetic acid
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2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
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2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953
2-bromo-5-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 58990542
2-[4-[[3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenyl]acetic acid
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2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid
CID 91863540

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid (CID 20986298) is 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid is COc1cc(OCc2ccc(CC(=O)O)cc2)ccc1Br.
What is the InChIKey of 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid?
The InChIKey is HNGGDWYKDAUHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-20-15-9-13(6-7-14(15)17)21-10-12-4-2-11(3-5-12)8-16(18)19/h2-7,9H,8,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid?
2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid has a molecular weight of 351.20 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 20986298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).