3-bromo-4-phenoxycarbonylbenzoic acid

C14H9BrO4 — CID 139624346

IUPAC3-bromo-4-phenoxycarbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)Oc2ccccc2)c(Br)c1
InChIInChI=1S/C14H9BrO4/c15-12-8-9(13(16)17)6-7-11(12)14(18)19-10-4-2-1-3-5-10/h1-8H,(H,16,17)
InChIKeyLMCWGLUTNLPRDT-UHFFFAOYSA-N
MW321.13 g/mol
LogP3.37
Rot. Bonds3

About 3-bromo-4-phenoxycarbonylbenzoic acid

3-bromo-4-phenoxycarbonylbenzoic acid (PubChem CID 139624346) has the molecular formula C14H9BrO4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 3-bromo-4-phenoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-phenoxycarbonylbenzoic acid
PubChem CID139624346
Molecular FormulaC14H9BrO4
Molecular Weight321.13 g/mol
Exact Mass319.97
IUPAC Name3-bromo-4-phenoxycarbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)Oc2ccccc2)c(Br)c1
InChIInChI=1S/C14H9BrO4/c15-12-8-9(13(16)17)6-7-11(12)14(18)19-10-4-2-1-3-5-10/h1-8H,(H,16,17)
InChIKeyLMCWGLUTNLPRDT-UHFFFAOYSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-bromoterephthalic acid;dihydrochloride
CID 175123722
diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
diphenyl 2-benzoylbenzene-1,4-dicarboxylate
CID 71318917
2-(hydroxycarbamoyl)-5-phenoxycarbonylbenzoic acid
CID 141047416
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate
CID 154131158
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
CID 87610326
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551972
4-(4-hydroxyphenoxy)carbonyl-3-(4-hydroxyphenyl)benzoic acid
CID 67898543

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-phenoxycarbonylbenzoic acid?
The IUPAC name of 3-bromo-4-phenoxycarbonylbenzoic acid (CID 139624346) is 3-bromo-4-phenoxycarbonylbenzoic acid.
What is the SMILES notation for 3-bromo-4-phenoxycarbonylbenzoic acid?
The canonical SMILES for 3-bromo-4-phenoxycarbonylbenzoic acid is O=C(O)c1ccc(C(=O)Oc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-phenoxycarbonylbenzoic acid?
The InChIKey is LMCWGLUTNLPRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO4/c15-12-8-9(13(16)17)6-7-11(12)14(18)19-10-4-2-1-3-5-10/h1-8H,(H,16,17).
What are the key properties of 3-bromo-4-phenoxycarbonylbenzoic acid?
3-bromo-4-phenoxycarbonylbenzoic acid has a molecular weight of 321.13 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-phenoxycarbonylbenzoic acid is sourced from PubChem (CID 139624346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).