3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid

C22H17BrO3 — CID 67658768

IUPAC3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
SMILESC=C(c1ccccc1OCc1ccccc1)c1c(Br)cccc1C(=O)O
InChIInChI=1S/C22H17BrO3/c1-15(21-18(22(24)25)11-7-12-19(21)23)17-10-5-6-13-20(17)26-14-16-8-3-2-4-9-16/h2-13H,1,14H2,(H,24,25)
InChIKeyDXVRCZSCMJMGJX-UHFFFAOYSA-N
MW409.28 g/mol
LogP5.79
Rot. Bonds6

About 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid

3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid (PubChem CID 67658768) has the molecular formula C22H17BrO3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
PubChem CID67658768
Molecular FormulaC22H17BrO3
Molecular Weight409.28 g/mol
Exact Mass408.04
IUPAC Name3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
SMILESC=C(c1ccccc1OCc1ccccc1)c1c(Br)cccc1C(=O)O
InChIInChI=1S/C22H17BrO3/c1-15(21-18(22(24)25)11-7-12-19(21)23)17-10-5-6-13-20(17)26-14-16-8-3-2-4-9-16/h2-13H,1,14H2,(H,24,25)
InChIKeyDXVRCZSCMJMGJX-UHFFFAOYSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
2-bromo-6-phenylmethoxyphenol
CID 67346586
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
2-phenylmethoxybenzoyl chloride
CID 10999355
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
6-bromo-2-chloro-3-phenylmethoxybenzoic acid
CID 146035320
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate
CID 167872103
2-amino-3-[(4-bromophenyl)methoxy]benzoic acid
CID 82831410

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid (CID 67658768) is 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid is C=C(c1ccccc1OCc1ccccc1)c1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid?
The InChIKey is DXVRCZSCMJMGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO3/c1-15(21-18(22(24)25)11-7-12-19(21)23)17-10-5-6-13-20(17)26-14-16-8-3-2-4-9-16/h2-13H,1,14H2,(H,24,25).
What are the key properties of 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid?
3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid has a molecular weight of 409.28 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[1-(2-phenylmethoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 67658768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).