propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate

C23H23FN2O3 — CID 18289145

IUPACpropan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate
SMILESCc1cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-14(2)29-23(28)17-5-9-19(10-6-17)25-22(27)21-13-15(3)26(16(21)4)20-11-7-18(24)8-12-20/h5-14H,1-4H3,(H,25,27)
InChIKeyMCNHJAHGBCIEED-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.05
Rot. Bonds5

About propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate

propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate (PubChem CID 18289145) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate
PubChem CID18289145
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Namepropan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate
SMILESCc1cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-14(2)29-23(28)17-5-9-19(10-6-17)25-22(27)21-13-15(3)26(16(21)4)20-11-7-18(24)8-12-20/h5-14H,1-4H3,(H,25,27)
InChIKeyMCNHJAHGBCIEED-UHFFFAOYSA-N
XLogP5.05
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.05
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 propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate (CID 18289145) is propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate is Cc1cc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate?
The InChIKey is MCNHJAHGBCIEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-14(2)29-23(28)17-5-9-19(10-6-17)25-22(27)21-13-15(3)26(16(21)4)20-11-7-18(24)8-12-20/h5-14H,1-4H3,(H,25,27).
What are the key properties of propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate?
propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate has a molecular weight of 394.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 18289145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).