[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C23H23FN2O3 — CID 7489475

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-4-25(20-13-9-19(24)10-14-20)22(27)15-29-23(28)18-7-11-21(12-8-18)26-16(2)5-6-17(26)3/h5-14H,4,15H2,1-3H3
InChIKeyIDJVFFZUKWSUNJ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.44
Rot. Bonds6

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7489475) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7489475
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCN(C(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-4-25(20-13-9-19(24)10-14-20)22(27)15-29-23(28)18-7-11-21(12-8-18)26-16(2)5-6-17(26)3/h5-14H,4,15H2,1-3H3
InChIKeyIDJVFFZUKWSUNJ-UHFFFAOYSA-N
XLogP4.44
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588675
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7612366
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672953
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637
ethyl 4-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7274905
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7274950
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8506195
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8506388
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7489475) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is CCN(C(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is IDJVFFZUKWSUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-4-25(20-13-9-19(24)10-14-20)22(27)15-29-23(28)18-7-11-21(12-8-18)26-16(2)5-6-17(26)3/h5-14H,4,15H2,1-3H3.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 394.45 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7489475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).