[2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C21H18F2N2O3 — CID 2367818

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18F2N2O3/c1-13-11-16(14(2)25(13)15-7-4-3-5-8-15)21(27)28-12-19(26)24-20-17(22)9-6-10-18(20)23/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyCJFCFZMBVFVAKW-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.17
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2367818) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2367818
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18F2N2O3/c1-13-11-16(14(2)25(13)15-7-4-3-5-8-15)21(27)28-12-19(26)24-20-17(22)9-6-10-18(20)23/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyCJFCFZMBVFVAKW-UHFFFAOYSA-N
XLogP4.17
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2367818) is [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2c(F)cccc2F)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is CJFCFZMBVFVAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-13-11-16(14(2)25(13)15-7-4-3-5-8-15)21(27)28-12-19(26)24-20-17(22)9-6-10-18(20)23/h3-11H,12H2,1-2H3,(H,24,26).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2367818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).