5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid

C17H17BrFNO4 — CID 120821911

IUPAC5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCCCc2ccc(Br)cc2F)cc1C(=O)O
InChIInChI=1S/C17H17BrFNO4/c1-2-14-12(17(22)23)9-15(24-14)16(21)20-7-3-4-10-5-6-11(18)8-13(10)19/h5-6,8-9H,2-4,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyQMKNLMUOYYIXRC-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.80
Rot. Bonds7

About 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid

5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120821911) has the molecular formula C17H17BrFNO4 and a molecular weight of 398.23 g/mol. Its IUPAC name is 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120821911
Molecular FormulaC17H17BrFNO4
Molecular Weight398.23 g/mol
Exact Mass397.03
IUPAC Name5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCCCc2ccc(Br)cc2F)cc1C(=O)O
InChIInChI=1S/C17H17BrFNO4/c1-2-14-12(17(22)23)9-15(24-14)16(21)20-7-3-4-10-5-6-11(18)8-13(10)19/h5-6,8-9H,2-4,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyQMKNLMUOYYIXRC-UHFFFAOYSA-N
XLogP3.80
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.80
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

5-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822185
2-ethyl-5-(2-methoxyethylcarbamoyl)furan-3-carboxylic acid
CID 120820543
5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821434
2-ethyl-5-[2-(4-methoxyphenoxy)ethylcarbamoyl]furan-3-carboxylic acid
CID 120820781
2-ethyl-5-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 120821778
2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
CID 120821672
3-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]propanamide;hydrochloride
CID 119327413
3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
CID 60622420
N-[2-[[N-[3-(4-bromo-2-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111604302
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111604299
3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111604055

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120821911) is 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)NCCCc2ccc(Br)cc2F)cc1C(=O)O.
What is the InChIKey of 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is QMKNLMUOYYIXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO4/c1-2-14-12(17(22)23)9-15(24-14)16(21)20-7-3-4-10-5-6-11(18)8-13(10)19/h5-6,8-9H,2-4,7H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 398.23 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).