methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C23H23FN4O3 — CID 2318261

IUPACmethyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)CNc3ccccc3F)c2C)cc1
InChIInChI=1S/C23H23FN4O3/c1-15-12-18(13-26-27-22(29)14-25-21-7-5-4-6-20(21)24)16(2)28(15)19-10-8-17(9-11-19)23(30)31-3/h4-13,25H,14H2,1-3H3,(H,27,29)
InChIKeyZEHHHZJLSKVKOL-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.58
Rot. Bonds7

About methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 2318261) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID2318261
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Namemethyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)CNc3ccccc3F)c2C)cc1
InChIInChI=1S/C23H23FN4O3/c1-15-12-18(13-26-27-22(29)14-25-21-7-5-4-6-20(21)24)16(2)28(15)19-10-8-17(9-11-19)23(30)31-3/h4-13,25H,14H2,1-3H3,(H,27,29)
InChIKeyZEHHHZJLSKVKOL-UHFFFAOYSA-N
XLogP3.58
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 2318261) is methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)CNc3ccccc3F)c2C)cc1.
What is the InChIKey of methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is ZEHHHZJLSKVKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-15-12-18(13-26-27-22(29)14-25-21-7-5-4-6-20(21)24)16(2)28(15)19-10-8-17(9-11-19)23(30)31-3/h4-13,25H,14H2,1-3H3,(H,27,29).
What are the key properties of methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 422.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 2318261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).