ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C22H21FN2O3 — CID 3397645

IUPACethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C22H21FN2O3/c1-3-28-22(27)19-13-20(16-7-5-4-6-8-16)25(15(19)2)14-21(26)24-18-11-9-17(23)10-12-18/h4-13H,3,14H2,1-2H3,(H,24,26)
InChIKeyGEGGTOCODQSXMX-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.42
Rot. Bonds6

About ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 3397645) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID3397645
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Nameethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C22H21FN2O3/c1-3-28-22(27)19-13-20(16-7-5-4-6-8-16)25(15(19)2)14-21(26)24-18-11-9-17(23)10-12-18/h4-13H,3,14H2,1-2H3,(H,24,26)
InChIKeyGEGGTOCODQSXMX-UHFFFAOYSA-N
XLogP4.42
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(4-methoxyanilino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620061
2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 20969537
ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
ethyl 1-(2,2-dimethoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 132821654
2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(3-methylphenyl)acetamide
CID 3321229
ethyl 1-[3-(butan-2-ylamino)-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 4620181
3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-ethoxyphenyl)propanamide
CID 5061569
3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-ethylphenyl)propanamide
CID 3665068
ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238783
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
ethyl 2-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999278
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
CID 5021379

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 3397645) is ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is GEGGTOCODQSXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-3-28-22(27)19-13-20(16-7-5-4-6-8-16)25(15(19)2)14-21(26)24-18-11-9-17(23)10-12-18/h4-13H,3,14H2,1-2H3,(H,24,26).
What are the key properties of ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3397645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).