3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid

C22H19BrO3 — CID 67659367

IUPAC3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(Br)c1CCc1ccccc1OCc1ccccc1
InChIInChI=1S/C22H19BrO3/c23-20-11-6-10-19(22(24)25)18(20)14-13-17-9-4-5-12-21(17)26-15-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,24,25)
InChIKeyBHZAJQIXYRXQOK-UHFFFAOYSA-N
MW411.30 g/mol
LogP5.51
Rot. Bonds7

About 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid

3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid (PubChem CID 67659367) has the molecular formula C22H19BrO3 and a molecular weight of 411.30 g/mol. Its IUPAC name is 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
PubChem CID67659367
Molecular FormulaC22H19BrO3
Molecular Weight411.30 g/mol
Exact Mass410.05
IUPAC Name3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(Br)c1CCc1ccccc1OCc1ccccc1
InChIInChI=1S/C22H19BrO3/c23-20-11-6-10-19(22(24)25)18(20)14-13-17-9-4-5-12-21(17)26-15-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,24,25)
InChIKeyBHZAJQIXYRXQOK-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659831
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CID 167872103
3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
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2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
2-bromo-6-phenylmethoxyphenol
CID 67346586
4-(2-phenylmethoxyphenyl)butan-2-one
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2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
3-bromo-2-(3-chloropropyl)benzoic acid
CID 134625117
4-methoxy-6-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylic acid
CID 18973950
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid (CID 67659367) is 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid is O=C(O)c1cccc(Br)c1CCc1ccccc1OCc1ccccc1.
What is the InChIKey of 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid?
The InChIKey is BHZAJQIXYRXQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO3/c23-20-11-6-10-19(22(24)25)18(20)14-13-17-9-4-5-12-21(17)26-15-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,24,25).
What are the key properties of 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid?
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid has a molecular weight of 411.30 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 67659367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).