[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H17ClFNO3 — CID 4848808

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H17ClFNO3/c1-13-11-19(14(2)24(13)18-9-7-17(23)8-10-18)21(26)27-12-20(25)15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3
InChIKeyWEUMPMFMYNEGSQ-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.93
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 4848808) has the molecular formula C21H17ClFNO3 and a molecular weight of 385.82 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID4848808
Molecular FormulaC21H17ClFNO3
Molecular Weight385.82 g/mol
Exact Mass385.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H17ClFNO3/c1-13-11-19(14(2)24(13)18-9-7-17(23)8-10-18)21(26)27-12-20(25)15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3
InChIKeyWEUMPMFMYNEGSQ-UHFFFAOYSA-N
XLogP4.93
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.93
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-(4-fluorophenyl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175381
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 27236301
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4241052
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 3551944
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 166181591
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2435528
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 6057669

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 4848808) is [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WEUMPMFMYNEGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3/c1-13-11-19(14(2)24(13)18-9-7-17(23)8-10-18)21(26)27-12-20(25)15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 385.82 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 4848808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).