[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate

C23H21FN2O4 — CID 7654382

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)cc1
InChIInChI=1S/C23H21FN2O4/c1-14-11-21(15(2)26(14)20-6-4-5-18(24)12-20)22(28)13-30-23(29)17-7-9-19(10-8-17)25-16(3)27/h4-12H,13H2,1-3H3,(H,25,27)
InChIKeyOQQGDBFLSMQPGM-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.23
Rot. Bonds6

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate (PubChem CID 7654382) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
PubChem CID7654382
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)cc1
InChIInChI=1S/C23H21FN2O4/c1-14-11-21(15(2)26(14)20-6-4-5-18(24)12-20)22(28)13-30-23(29)17-7-9-19(10-8-17)25-16(3)27/h4-12H,13H2,1-3H3,(H,25,27)
InChIKeyOQQGDBFLSMQPGM-UHFFFAOYSA-N
XLogP4.23
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7175180
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46818899
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2402381
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620658
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 7259436
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 7957911
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46819109
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate (CID 7654382) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)cc1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate?
The InChIKey is OQQGDBFLSMQPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-14-11-21(15(2)26(14)20-6-4-5-18(24)12-20)22(28)13-30-23(29)17-7-9-19(10-8-17)25-16(3)27/h4-12H,13H2,1-3H3,(H,25,27).
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate has a molecular weight of 408.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate is sourced from PubChem (CID 7654382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).