4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid

C22H19BrO4 — CID 70345902

IUPAC4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(C(Cc2cccc(Br)c2)OCc2ccccc2)cc1O
InChIInChI=1S/C22H19BrO4/c23-18-8-4-7-16(11-18)12-21(27-14-15-5-2-1-3-6-15)17-9-10-19(22(25)26)20(24)13-17/h1-11,13,21,24H,12,14H2,(H,25,26)
InChIKeyAIILAQSCXKNNPG-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.35
Rot. Bonds7

About 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid

4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid (PubChem CID 70345902) has the molecular formula C22H19BrO4 and a molecular weight of 427.29 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid
PubChem CID70345902
Molecular FormulaC22H19BrO4
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Name4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(C(Cc2cccc(Br)c2)OCc2ccccc2)cc1O
InChIInChI=1S/C22H19BrO4/c23-18-8-4-7-16(11-18)12-21(27-14-15-5-2-1-3-6-15)17-9-10-19(22(25)26)20(24)13-17/h1-11,13,21,24H,12,14H2,(H,25,26)
InChIKeyAIILAQSCXKNNPG-UHFFFAOYSA-N
XLogP5.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
2-methoxy-4-(2-phenyl-1-phenylmethoxyethyl)benzoic acid
CID 70345355
2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid
CID 70347132
2-[(3-bromophenyl)methoxy]-2-phenylacetic acid
CID 82827786
(2R)-3-(3-bromophenyl)-2-phenoxypropanoic acid
CID 100534593
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834
2-hydroxy-4-(propan-2-yloxymethyl)benzoic acid
CID 83884862
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate
CID 66721888
3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245412
3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
CID 133245408

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid (CID 70345902) is 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid is O=C(O)c1ccc(C(Cc2cccc(Br)c2)OCc2ccccc2)cc1O.
What is the InChIKey of 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid?
The InChIKey is AIILAQSCXKNNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO4/c23-18-8-4-7-16(11-18)12-21(27-14-15-5-2-1-3-6-15)17-9-10-19(22(25)26)20(24)13-17/h1-11,13,21,24H,12,14H2,(H,25,26).
What are the key properties of 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid?
4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid has a molecular weight of 427.29 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 70345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).