2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid

C17H15BrO4 — CID 91863540

IUPAC2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid
SMILESCC(=O)c1ccc(OCc2cccc(CC(=O)O)c2)cc1Br
InChIInChI=1S/C17H15BrO4/c1-11(19)15-6-5-14(9-16(15)18)22-10-13-4-2-3-12(7-13)8-17(20)21/h2-7,9H,8,10H2,1H3,(H,20,21)
InChIKeyBWWLETLDNWPLPF-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.86
Rot. Bonds6

About 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid

2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid (PubChem CID 91863540) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid
PubChem CID91863540
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid
SMILESCC(=O)c1ccc(OCc2cccc(CC(=O)O)c2)cc1Br
InChIInChI=1S/C17H15BrO4/c1-11(19)15-6-5-14(9-16(15)18)22-10-13-4-2-3-12(7-13)8-17(20)21/h2-7,9H,8,10H2,1H3,(H,20,21)
InChIKeyBWWLETLDNWPLPF-UHFFFAOYSA-N
XLogP3.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
1-[2-bromo-4-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 91863532
1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone
CID 91863535
2-acetyl-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 91863786
2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile
CID 91863521
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
CID 91863937
2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid
CID 20986298
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
2-[2-[(4-acetyl-3-methoxyphenoxy)methyl]phenyl]acetic acid
CID 91863926
1-[4-[(3-iodophenyl)methoxy]-2-methylphenyl]ethanone
CID 91864314
1-[4-[(4-bromophenyl)methoxy]-2-ethylphenyl]ethanone
CID 91864406
1-(2-bromo-4-methoxyphenyl)ethanone;1-(2-bromo-4-phenylphenyl)ethanone
CID 70275745

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid (CID 91863540) is 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid is CC(=O)c1ccc(OCc2cccc(CC(=O)O)c2)cc1Br.
What is the InChIKey of 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid?
The InChIKey is BWWLETLDNWPLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-11(19)15-6-5-14(9-16(15)18)22-10-13-4-2-3-12(7-13)8-17(20)21/h2-7,9H,8,10H2,1H3,(H,20,21).
What are the key properties of 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid?
2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid has a molecular weight of 363.21 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 91863540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).