2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid

C15H13FO5S — CID 169136497

IUPAC2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid
SMILESCOCCOc1cc(F)ccc1C(=O)c1sccc1C(=O)O
InChIInChI=1S/C15H13FO5S/c1-20-5-6-21-12-8-9(16)2-3-10(12)13(17)14-11(15(18)19)4-7-22-14/h2-4,7-8H,5-6H2,1H3,(H,18,19)
InChIKeyVBMRWPXZOKBDDB-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.84
Rot. Bonds7

About 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid

2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid (PubChem CID 169136497) has the molecular formula C15H13FO5S and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid
PubChem CID169136497
Molecular FormulaC15H13FO5S
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid
SMILESCOCCOc1cc(F)ccc1C(=O)c1sccc1C(=O)O
InChIInChI=1S/C15H13FO5S/c1-20-5-6-21-12-8-9(16)2-3-10(12)13(17)14-11(15(18)19)4-7-22-14/h2-4,7-8H,5-6H2,1H3,(H,18,19)
InChIKeyVBMRWPXZOKBDDB-UHFFFAOYSA-N
XLogP2.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
(2-amino-5-fluorophenyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 104659443
(3-fluorophenyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 104659113
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 107014172
3-[(5-fluoro-2-methoxyphenyl)methoxy]thiophene-2-carboxylic acid
CID 63336092
1-[4-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]ethanone
CID 63774355
3-[2-[2-[2-[2-[2-(2-carboxythiophen-3-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thiophene-2-carboxylic acid
CID 132917329
4-fluoro-N-methyl-2-propoxybenzamide
CID 176894909
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
1-[2-(2-bromoethoxy)-4-fluorophenyl]ethanone
CID 63069077

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid (CID 169136497) is 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid is COCCOc1cc(F)ccc1C(=O)c1sccc1C(=O)O.
What is the InChIKey of 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid?
The InChIKey is VBMRWPXZOKBDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO5S/c1-20-5-6-21-12-8-9(16)2-3-10(12)13(17)14-11(15(18)19)4-7-22-14/h2-4,7-8H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid?
2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-methoxyethoxy)benzoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 169136497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).