4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid

C16H13BrO4 — CID 67211572

IUPAC4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(C(=O)O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO4/c17-13-3-1-2-12(9-13)14(16(20)21)8-10-4-6-11(7-5-10)15(18)19/h1-7,9,14H,8H2,(H,18,19)(H,20,21)
InChIKeySRWZYXABPSIIPY-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.56
Rot. Bonds5

About 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid

4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid (PubChem CID 67211572) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
PubChem CID67211572
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(C(=O)O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H13BrO4/c17-13-3-1-2-12(9-13)14(16(20)21)8-10-4-6-11(7-5-10)15(18)19/h1-7,9,14H,8H2,(H,18,19)(H,20,21)
InChIKeySRWZYXABPSIIPY-UHFFFAOYSA-N
XLogP3.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79441100
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2-(3-bromophenyl)-4-hydroxybutanoic acid
CID 79440872
3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one
CID 11473183
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
2-(3-bromophenyl)pentanedioic acid
CID 82160246
(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 1483970
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
CID 82140106
(2S)-2,3-diphenylpropanoic acid
CID 737125
2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
CID 112641517
2-(3-hydroxyphenyl)-3-(4-methylphenyl)propanoic acid
CID 83955052
3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
CID 20984736

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid?
The IUPAC name of 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid (CID 67211572) is 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid?
The canonical SMILES for 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid is O=C(O)c1ccc(CC(C(=O)O)c2cccc(Br)c2)cc1.
What is the InChIKey of 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid?
The InChIKey is SRWZYXABPSIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-13-3-1-2-12(9-13)14(16(20)21)8-10-4-6-11(7-5-10)15(18)19/h1-7,9,14H,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid?
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid has a molecular weight of 349.18 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid is sourced from PubChem (CID 67211572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).