2-bromo-5-(4-ethoxybutanoylamino)benzoic acid

C13H16BrNO4 — CID 113281018

IUPAC2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
SMILESCCOCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO4/c1-2-19-7-3-4-12(16)15-9-5-6-11(14)10(8-9)13(17)18/h5-6,8H,2-4,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyOYGKMUUIQXKFHI-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.90
Rot. Bonds7

About 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid

2-bromo-5-(4-ethoxybutanoylamino)benzoic acid (PubChem CID 113281018) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
PubChem CID113281018
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-bromo-5-(4-ethoxybutanoylamino)benzoic acid
SMILESCCOCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO4/c1-2-19-7-3-4-12(16)15-9-5-6-11(14)10(8-9)13(17)18/h5-6,8H,2-4,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyOYGKMUUIQXKFHI-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
2-bromo-5-(3-propoxypropanoylamino)benzoic acid
CID 113281067
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
4-ethoxy-N-phenylbutanamide
CID 112728021
1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912886
2-bromo-5-[[2-(3-ethoxycyclobutyl)acetyl]amino]benzoic acid
CID 103162104
N-(5-bromo-6-methyl-2-pyridinyl)-4-ethoxybutanamide
CID 79116971
N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
CID 55219341
N-(2-bromo-5-fluorophenyl)-4-ethoxybutanamide
CID 103753688
N-(3-bromo-4-fluorophenyl)-3-ethoxypropanamide
CID 115661464
2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
CID 115295764
2-(4-ethoxybutanoylamino)-4-fluorobenzoic acid
CID 78980396

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid (CID 113281018) is 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid is CCOCCCC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid?
The InChIKey is OYGKMUUIQXKFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-2-19-7-3-4-12(16)15-9-5-6-11(14)10(8-9)13(17)18/h5-6,8H,2-4,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid?
2-bromo-5-(4-ethoxybutanoylamino)benzoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-ethoxybutanoylamino)benzoic acid is sourced from PubChem (CID 113281018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).